ACCESSION: MSBNK-RIKEN-PR308763
RECORD_TITLE: Benzyl glucosinolate; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1

CH$NAME: Benzyl glucosinolate
CH$COMPOUND_CLASS: Glucosinolates
CH$FORMULA: C₁₄H₁₉NO₉S₂
CH$EXACT_MASS: 409.434
CH$SMILES: OCC1OC(SC(CC2=CC=CC=C2)=NOS(O)(=O)=O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)
CH$LINK: INCHIKEY QQGLQYQXUKHWPX-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.83
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 408.04285

PK$SPLASH: splash10-0a4j-9220800000-5350c5a6470f53029eef
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  56.97782 20.0 2
  59.02038 20.0 2
  64.59502 28.0 3
  64.96991 19.0 2
  65.25179 20.0 2
  71.01156 41.0 4
  71.04659 24.0 2
  74.99035 795.0 81
  76.98436 38.0 4
  76.98759 20.0 2
  79.95783 298.0 31
  80.96409 171.0 18
  81.94592 19.0 2
  81.96078 23.0 2
  85.02836 55.0 6
  89.02373 22.0 2
  90.98244 22.0 2
  91.76615 18.0 2
  92.05677 21.0 2
  95.9521 1657.0 170
  96.95981 6554.0 672
  97.67666 24.0 2
  97.94204 30.0 3
  97.95628 50.0 5
  98.95295 319.0 33
  98.95908 152.0 16
  101.02182 57.0 6
  101.12794 24.0 2
  105.00319 22.0 2
  111.93112 113.0 12
  113.02563 22.0 2
  117.02394 31.0 3
  119.03266 130.0 13
  120.03759 44.0 5
  122.77312 24.0 2
  127.92278 73.0 7
  128.27843 25.0 3
  128.92981 22.0 2
  128.93904 21.0 2
  129.02281 19.0 2
  131.03154 26.0 3
  132.04425 134.0 14
  132.99603 21.0 2
  133.05347 27.0 3
  138.9682 143.0 15
  145.05453 79.0 8
  146.05902 28.0 3
  150.97354 24.0 2
  151.01801 18.0 2
  151.02803 18.0 2
  163.06009 20.0 2
  166.03247 1293.0 133
  168.03374 93.0 10
  177.02766 21.0 2
  195.03149 256.0 26
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  198.99582 43.0 4
  201.36748 18.0 2
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  241.00209 497.0 51
  241.01413 87.0 9
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  259.01389 684.0 70
  260.01489 117.0 12
  261.00534 27.0 3
  274.98938 137.0 14
  275.99854 21.0 2
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  356.57355 22.0 2
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  406.02606 34.0 3
  407.99622 26.0 3
  408.04251 9746.0 999
  408.09634 19.0 2
  408.23581 18.0 2
//