msms_spectra_mona imports MS/MS spectra from a MoNa (Massbank of North
America, http://mona.fiehnlab.ucdavis.edu/downloads) SDF file and returns
the data as a data.frame.
Depending on the parameter collapsed, the returned data.frame is either
collapsed, meaning that each row represents data from one spectrum,
or expanded with one row for each m/z and intensity pair for each
spectrum. Columns "mz" and "intensity" are of type list for
collapsed = TRUE and numeric for collapsed = FALSE.
Arguments
- x
character(1): with the path to directory containing the xml files.- collapsed
logical(1)whether the returneddata.frameshould be collapsed or expanded. See description for more details.
Value
data.frame with as many rows as there are peaks and columns:
spectrum_id (
integer): an arbitrary, unique ID for each spectrum.original_spectrum_id (
character): The ID from the spectrum as specified in the MoNa SDF.compound_id (
character): the compound ID the spectrum is associated with.polarity (
integer): 0 for negative, 1 for positive,NAfor not set.collision_energy (
character): collision energy voltage.predicted (
logical): whether the spectrum is predicted or experimentally verified.splash (
character):NAsince SPLASH (SPectraL hASH) keys are not provided.instrument_type (
character): the type of MS instrument on which the spectrum was measured.instrument (
character): the MS instrument.precursor_mz (
numeric): precursor m/z.adduct (
character): ion formed from the precursor ion.ms_level (
integer): stage of the sequential mass spectrometry (MSn).mz (
numericorlistofnumeric): m/z values of the spectrum.intensity (
numericorlistofnumeric): intensity of the spectrum.
Note
The identifiers provided by MoNa are used as original_spectrum_id. Note
also that the MoNa data is not normalized in the sense that each spectrum is
associated to one compound and the compound data is partially redundant.
Also, MoNa does not provide a splash for a spectrum, hence the
corresponding column will only contain NA.
See also
createCompDb() for the function to create a CompDb database with
compound annotation and spectrum data.
Other spectrum data import functions.:
msms_spectra_hmdb()
Examples
## Define the test file containing the data
fl <- system.file("sdf/MoNa_export-All_Spectra_sub.sdf.gz",
package = "CompoundDb")
## Import spectrum data from the SDF file with a subset of the MoNa data
msms_spectra_mona(fl)
#> Reading SDF file ...
#> OK
#> Extracting spectrum information ...
#> OK
#> original_spectrum_id compound_id polarity collision_energy predicted
#> CMP1 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> CMP2 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> CMP3 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> CMP4 AU100802 CMP4 1 20 eV NA
#> CMP5 AU100803 CMP5 1 30 eV NA
#> CMP6 AU100804 CMP6 1 40 eV NA
#> CMP7 AU100805 CMP7 1 50 eV NA
#> splash instrument_type instrument precursor_mz adduct
#> CMP1 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> CMP2 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> CMP3 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> CMP4 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> CMP5 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> CMP6 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> CMP7 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> spectrum_type spectrum_id mz intensity ms_level
#> CMP1 MS2 1 53.0389,.... 0.594951.... 2
#> CMP2 MS2 2 53.0389,.... 0.594951.... 2
#> CMP3 MS2 3 53.0379,.... 0.894101.... 2
#> CMP4 MS2 4 122.0703.... 0.766124.... 2
#> CMP5 MS2 5 108.0441.... 1.285794.... 2
#> CMP6 MS2 6 108.0445.... 1.153673.... 2
#> CMP7 MS2 7 108.0453.... 1.770916.... 2
## Import the data as an *expanded* data frame, i.e. with a row for each
## single m/z (intensity) value.
msms_spectra_mona(fl, collapsed = FALSE)
#> Reading SDF file ...
#> OK
#> Extracting spectrum information ...
#> OK
#> original_spectrum_id compound_id polarity collision_energy predicted
#> 1 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 2 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 3 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 4 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 5 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 6 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 7 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 8 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 9 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 10 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 11 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 12 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 13 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 14 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 15 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 16 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 17 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 18 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 19 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 20 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 21 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 22 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 23 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 24 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 25 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 26 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 27 AU100601 CMP1 1 Ramp 21.1-31.6 eV NA
#> 28 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 29 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 30 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 31 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 32 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 33 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 34 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 35 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 36 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 37 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 38 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 39 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 40 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 41 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 42 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 43 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 44 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 45 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 46 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 47 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 48 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 49 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 50 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 51 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 52 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 53 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 54 AU100701 CMP2 1 Ramp 21.1-31.6 eV NA
#> 55 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 56 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 57 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 58 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 59 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 60 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 61 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 62 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 63 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 64 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 65 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 66 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 67 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 68 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 69 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 70 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 71 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 72 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 73 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 74 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 75 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 76 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 77 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 78 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 79 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 80 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 81 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 82 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 83 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 84 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 85 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 86 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 87 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 88 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 89 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 90 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 91 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 92 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 93 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 94 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 95 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 96 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 97 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 98 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 99 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 100 AU100801 CMP3 1 Ramp 20.8-31.3 eV NA
#> 101 AU100802 CMP4 1 20 eV NA
#> 102 AU100802 CMP4 1 20 eV NA
#> 103 AU100802 CMP4 1 20 eV NA
#> 104 AU100802 CMP4 1 20 eV NA
#> 105 AU100802 CMP4 1 20 eV NA
#> 106 AU100802 CMP4 1 20 eV NA
#> 107 AU100802 CMP4 1 20 eV NA
#> 108 AU100802 CMP4 1 20 eV NA
#> 109 AU100802 CMP4 1 20 eV NA
#> 110 AU100802 CMP4 1 20 eV NA
#> 111 AU100802 CMP4 1 20 eV NA
#> 112 AU100802 CMP4 1 20 eV NA
#> 113 AU100802 CMP4 1 20 eV NA
#> 114 AU100802 CMP4 1 20 eV NA
#> 115 AU100802 CMP4 1 20 eV NA
#> 116 AU100802 CMP4 1 20 eV NA
#> 117 AU100803 CMP5 1 30 eV NA
#> 118 AU100803 CMP5 1 30 eV NA
#> 119 AU100803 CMP5 1 30 eV NA
#> 120 AU100803 CMP5 1 30 eV NA
#> 121 AU100803 CMP5 1 30 eV NA
#> 122 AU100803 CMP5 1 30 eV NA
#> 123 AU100803 CMP5 1 30 eV NA
#> 124 AU100803 CMP5 1 30 eV NA
#> 125 AU100803 CMP5 1 30 eV NA
#> 126 AU100803 CMP5 1 30 eV NA
#> 127 AU100803 CMP5 1 30 eV NA
#> 128 AU100803 CMP5 1 30 eV NA
#> 129 AU100803 CMP5 1 30 eV NA
#> 130 AU100803 CMP5 1 30 eV NA
#> 131 AU100803 CMP5 1 30 eV NA
#> 132 AU100803 CMP5 1 30 eV NA
#> 133 AU100803 CMP5 1 30 eV NA
#> 134 AU100804 CMP6 1 40 eV NA
#> 135 AU100804 CMP6 1 40 eV NA
#> 136 AU100804 CMP6 1 40 eV NA
#> 137 AU100804 CMP6 1 40 eV NA
#> 138 AU100804 CMP6 1 40 eV NA
#> 139 AU100804 CMP6 1 40 eV NA
#> 140 AU100804 CMP6 1 40 eV NA
#> 141 AU100804 CMP6 1 40 eV NA
#> 142 AU100804 CMP6 1 40 eV NA
#> 143 AU100804 CMP6 1 40 eV NA
#> 144 AU100804 CMP6 1 40 eV NA
#> 145 AU100804 CMP6 1 40 eV NA
#> 146 AU100804 CMP6 1 40 eV NA
#> 147 AU100804 CMP6 1 40 eV NA
#> 148 AU100804 CMP6 1 40 eV NA
#> 149 AU100804 CMP6 1 40 eV NA
#> 150 AU100804 CMP6 1 40 eV NA
#> 151 AU100804 CMP6 1 40 eV NA
#> 152 AU100804 CMP6 1 40 eV NA
#> 153 AU100804 CMP6 1 40 eV NA
#> 154 AU100804 CMP6 1 40 eV NA
#> 155 AU100804 CMP6 1 40 eV NA
#> 156 AU100805 CMP7 1 50 eV NA
#> 157 AU100805 CMP7 1 50 eV NA
#> 158 AU100805 CMP7 1 50 eV NA
#> 159 AU100805 CMP7 1 50 eV NA
#> 160 AU100805 CMP7 1 50 eV NA
#> 161 AU100805 CMP7 1 50 eV NA
#> 162 AU100805 CMP7 1 50 eV NA
#> 163 AU100805 CMP7 1 50 eV NA
#> 164 AU100805 CMP7 1 50 eV NA
#> 165 AU100805 CMP7 1 50 eV NA
#> 166 AU100805 CMP7 1 50 eV NA
#> 167 AU100805 CMP7 1 50 eV NA
#> 168 AU100805 CMP7 1 50 eV NA
#> 169 AU100805 CMP7 1 50 eV NA
#> 170 AU100805 CMP7 1 50 eV NA
#> 171 AU100805 CMP7 1 50 eV NA
#> 172 AU100805 CMP7 1 50 eV NA
#> 173 AU100805 CMP7 1 50 eV NA
#> 174 AU100805 CMP7 1 50 eV NA
#> 175 AU100805 CMP7 1 50 eV NA
#> 176 AU100805 CMP7 1 50 eV NA
#> 177 AU100805 CMP7 1 50 eV NA
#> 178 AU100805 CMP7 1 50 eV NA
#> 179 AU100805 CMP7 1 50 eV NA
#> splash instrument_type instrument precursor_mz adduct
#> 1 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 2 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 3 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 4 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 5 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 6 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 7 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 8 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 9 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 10 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 11 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 12 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 13 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 14 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 15 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 16 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 17 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 18 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 19 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 20 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 21 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 22 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 23 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 24 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 25 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 26 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 27 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 28 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 29 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 30 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 31 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 32 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 33 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 34 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 35 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 36 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 37 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 38 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 39 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 40 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 41 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 42 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 43 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 44 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 45 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 46 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 47 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 48 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 49 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 50 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 51 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 52 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 53 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 54 <NA> LC-ESI-QTOF Bruker maXis Impact 285.0208 [M+H]+
#> 55 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 56 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 57 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 58 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 59 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 60 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 61 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 62 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 63 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 64 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 65 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 66 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 67 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 68 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 69 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 70 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 71 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 72 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 73 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 74 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 75 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 76 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 77 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 78 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 79 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 80 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 81 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 82 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 83 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 84 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 85 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 86 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 87 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 88 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 89 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 90 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 91 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 92 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 93 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 94 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 95 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 96 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 97 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 98 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 99 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 100 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 101 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 102 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 103 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 104 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 105 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 106 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 107 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 108 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 109 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 110 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 111 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 112 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 113 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 114 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 115 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 116 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 117 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 118 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 119 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 120 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 121 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 122 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 123 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 124 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 125 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 126 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 127 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 128 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 129 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 130 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 131 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 132 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 133 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 134 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 135 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 136 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 137 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 138 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 139 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 140 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 141 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 142 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 143 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 144 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 145 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 146 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 147 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 148 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 149 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 150 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 151 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 152 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 153 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 154 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 155 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 156 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 157 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 158 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 159 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 160 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 161 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 162 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 163 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 164 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 165 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 166 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 167 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 168 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 169 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 170 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 171 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 172 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 173 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 174 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 175 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 176 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 177 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 178 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> 179 <NA> LC-ESI-QTOF Bruker maXis Impact 279.0910 [M+H]+
#> spectrum_type spectrum_id mz intensity ms_level
#> 1 MS2 1 53.0389 0.594951 2
#> 2 MS2 1 54.0333 0.566811 2
#> 3 MS2 1 55.0178 0.522592 2
#> 4 MS2 1 60.0552 0.542692 2
#> 5 MS2 1 65.0382 3.822962 2
#> 6 MS2 1 66.0423 0.506512 2
#> 7 MS2 1 68.0490 7.963499 2
#> 8 MS2 1 78.0333 0.727609 2
#> 9 MS2 1 79.0177 1.057244 2
#> 10 MS2 1 92.0498 7.702203 2
#> 11 MS2 1 93.0532 0.731629 2
#> 12 MS2 1 96.0443 0.623091 2
#> 13 MS2 1 108.0457 12.172375 2
#> 14 MS2 1 109.0483 1.181862 2
#> 15 MS2 1 110.0609 4.904325 2
#> 16 MS2 1 120.0562 3.095353 2
#> 17 MS2 1 130.0172 5.656054 2
#> 18 MS2 1 132.0138 1.515517 2
#> 19 MS2 1 156.0118 100.000000 2
#> 20 MS2 1 157.0150 8.884065 2
#> 21 MS2 1 158.0080 3.891301 2
#> 22 MS2 1 174.0228 0.751729 2
#> 23 MS2 1 184.0757 0.619071 2
#> 24 MS2 1 191.9647 0.590931 2
#> 25 MS2 1 219.0438 0.723589 2
#> 26 MS2 1 285.0221 3.694324 2
#> 27 MS2 1 287.0184 0.840167 2
#> 28 MS2 2 53.0389 0.594951 2
#> 29 MS2 2 54.0333 0.566811 2
#> 30 MS2 2 55.0178 0.522592 2
#> 31 MS2 2 60.0552 0.542692 2
#> 32 MS2 2 65.0382 3.822962 2
#> 33 MS2 2 66.0423 0.506512 2
#> 34 MS2 2 68.0490 7.963499 2
#> 35 MS2 2 78.0333 0.727609 2
#> 36 MS2 2 79.0177 1.057244 2
#> 37 MS2 2 92.0498 7.702203 2
#> 38 MS2 2 93.0532 0.731629 2
#> 39 MS2 2 96.0443 0.623091 2
#> 40 MS2 2 108.0457 12.172375 2
#> 41 MS2 2 109.0483 1.181862 2
#> 42 MS2 2 110.0609 4.904325 2
#> 43 MS2 2 120.0562 3.095353 2
#> 44 MS2 2 130.0172 5.656054 2
#> 45 MS2 2 132.0138 1.515517 2
#> 46 MS2 2 156.0118 100.000000 2
#> 47 MS2 2 157.0150 8.884065 2
#> 48 MS2 2 158.0080 3.891301 2
#> 49 MS2 2 174.0228 0.751729 2
#> 50 MS2 2 184.0757 0.619071 2
#> 51 MS2 2 191.9647 0.590931 2
#> 52 MS2 2 219.0438 0.723589 2
#> 53 MS2 2 285.0221 3.694324 2
#> 54 MS2 2 287.0184 0.840167 2
#> 55 MS2 3 53.0379 0.894101 2
#> 56 MS2 3 54.0335 0.661867 2
#> 57 MS2 3 55.0176 0.598003 2
#> 58 MS2 3 65.0379 8.717487 2
#> 59 MS2 3 68.0491 13.013818 2
#> 60 MS2 3 69.0329 1.640153 2
#> 61 MS2 3 78.0334 1.477589 2
#> 62 MS2 3 79.0178 2.261379 2
#> 63 MS2 3 80.0489 1.431143 2
#> 64 MS2 3 81.0444 1.950766 2
#> 65 MS2 3 82.0284 0.606712 2
#> 66 MS2 3 92.0499 30.585230 2
#> 67 MS2 3 93.0558 2.844868 2
#> 68 MS2 3 94.0647 1.686600 2
#> 69 MS2 3 95.0608 3.027752 2
#> 70 MS2 3 96.0443 1.300511 2
#> 71 MS2 3 108.0461 33.946818 2
#> 72 MS2 3 109.0497 2.360079 2
#> 73 MS2 3 110.0616 6.107757 2
#> 74 MS2 3 111.0651 0.519624 2
#> 75 MS2 3 120.0565 1.962378 2
#> 76 MS2 3 122.0716 6.078727 2
#> 77 MS2 3 123.0794 2.246865 2
#> 78 MS2 3 124.0872 71.211681 2
#> 79 MS2 3 125.0905 6.398049 2
#> 80 MS2 3 126.0663 17.911054 2
#> 81 MS2 3 127.0697 0.595100 2
#> 82 MS2 3 156.0117 82.855318 2
#> 83 MS2 3 157.0148 5.739085 2
#> 84 MS2 3 158.0072 1.544357 2
#> 85 MS2 3 174.0224 1.106015 2
#> 86 MS2 3 186.0334 11.263353 2
#> 87 MS2 3 187.0368 0.775081 2
#> 88 MS2 3 188.0128 1.637250 2
#> 89 MS2 3 188.0291 0.534138 2
#> 90 MS2 3 204.0445 100.000000 2
#> 91 MS2 3 205.0473 6.972829 2
#> 92 MS2 3 206.0406 3.358686 2
#> 93 MS2 3 213.1141 18.259405 2
#> 94 MS2 3 214.1167 2.241059 2
#> 95 MS2 3 215.0927 3.071296 2
#> 96 MS2 3 215.1291 1.320831 2
#> 97 MS2 3 279.0925 61.483976 2
#> 98 MS2 3 280.0953 8.438806 2
#> 99 MS2 3 281.0725 7.837901 2
#> 100 MS2 3 282.0742 1.222132 2
#> 101 MS2 4 122.0703 0.766124 2
#> 102 MS2 4 124.0861 36.693459 2
#> 103 MS2 4 125.0892 1.930893 2
#> 104 MS2 4 149.0227 0.828453 2
#> 105 MS2 4 156.0104 53.249536 2
#> 106 MS2 4 157.0129 2.999571 2
#> 107 MS2 4 158.0061 1.778967 2
#> 108 MS2 4 174.0209 0.627183 2
#> 109 MS2 4 186.0321 22.621444 2
#> 110 MS2 4 187.0346 1.719235 2
#> 111 MS2 4 188.0285 0.646661 2
#> 112 MS2 4 204.0431 100.000000 2
#> 113 MS2 4 213.1128 8.749399 2
#> 114 MS2 4 214.1159 1.407591 2
#> 115 MS2 4 215.1281 0.658348 2
#> 116 MS2 4 279.0909 80.894937 2
#> 117 MS2 5 108.0441 1.285794 2
#> 118 MS2 5 122.0704 6.630847 2
#> 119 MS2 5 123.0781 2.170942 2
#> 120 MS2 5 124.0861 100.000000 2
#> 121 MS2 5 125.0889 6.093546 2
#> 122 MS2 5 149.0221 1.388285 2
#> 123 MS2 5 156.0106 50.043481 2
#> 124 MS2 5 158.0064 1.615007 2
#> 125 MS2 5 186.0323 15.118951 2
#> 126 MS2 5 187.0355 1.323064 2
#> 127 MS2 5 196.0858 1.220573 2
#> 128 MS2 5 204.0429 70.964035 2
#> 129 MS2 5 205.0455 4.931983 2
#> 130 MS2 5 213.1123 22.610100 2
#> 131 MS2 5 214.1155 3.003292 2
#> 132 MS2 5 215.1283 0.804398 2
#> 133 MS2 5 279.0903 3.580968 2
#> 134 MS2 6 108.0445 1.153673 2
#> 135 MS2 6 122.0702 5.323878 2
#> 136 MS2 6 123.0772 2.202467 2
#> 137 MS2 6 124.0862 100.000000 2
#> 138 MS2 6 125.0890 6.847126 2
#> 139 MS2 6 134.0701 0.714179 2
#> 140 MS2 6 149.0224 1.747990 2
#> 141 MS2 6 154.0624 0.644259 2
#> 142 MS2 6 155.0685 0.624282 2
#> 143 MS2 6 156.0104 10.373071 2
#> 144 MS2 6 157.0126 0.933926 2
#> 145 MS2 6 172.0852 0.564351 2
#> 146 MS2 6 186.0324 3.845578 2
#> 147 MS2 6 196.0852 5.209010 2
#> 148 MS2 6 197.0903 1.378415 2
#> 149 MS2 6 198.0888 2.362283 2
#> 150 MS2 6 204.0427 15.422264 2
#> 151 MS2 6 205.0463 0.869001 2
#> 152 MS2 6 206.0375 0.759127 2
#> 153 MS2 6 212.1036 0.659242 2
#> 154 MS2 6 213.1121 18.109174 2
#> 155 MS2 6 214.1152 2.577036 2
#> 156 MS2 7 108.0453 1.770916 2
#> 157 MS2 7 122.0703 2.803951 2
#> 158 MS2 7 123.0780 2.792598 2
#> 159 MS2 7 124.0859 100.000000 2
#> 160 MS2 7 125.0891 7.901010 2
#> 161 MS2 7 149.0231 1.623340 2
#> 162 MS2 7 154.0639 2.111477 2
#> 163 MS2 7 155.0605 2.463390 2
#> 164 MS2 7 155.0714 2.690430 2
#> 165 MS2 7 156.0100 2.713134 2
#> 166 MS2 7 169.0745 1.475763 2
#> 167 MS2 7 171.0781 1.555228 2
#> 168 MS2 7 172.0869 1.271427 2
#> 169 MS2 7 181.0634 0.930866 2
#> 170 MS2 7 186.1022 1.033034 2
#> 171 MS2 7 195.0786 1.555228 2
#> 172 MS2 7 196.0859 7.628562 2
#> 173 MS2 7 197.0856 3.871041 2
#> 174 MS2 7 198.0886 5.903054 2
#> 175 MS2 7 199.0904 0.998978 2
#> 176 MS2 7 204.0438 2.622318 2
#> 177 MS2 7 212.1048 2.327165 2
#> 178 MS2 7 213.1122 9.342718 2
#> 179 MS2 7 214.1153 1.725508 2