ACCESSION: MSBNK-RIKEN-PR307270
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: registered in RIKEN PlaSMA

CH$NAME: Benzyl glucosinolate
CH$COMPOUND_CLASS: Alkylglucosinolates
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 2.827433
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 408.04284704783

PK$SPLASH: splash10-0002-9100000000-6d35e72fde9f7911b576
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  59.01237 6.0 6
  63.96156 5.0 5
  71.0146 7.0 7
  74.98974 335.0 335
  76.98459 21.0 21
  77.04542 6.0 6
  79.9552 46.0 46
  80.95664 5.0 5
  80.96411 32.0 32
  81.96496 6.0 6
  85.02471 7.0 7
  85.02958 26.0 26
  87.00723 11.0 11
  89.02297 11.0 11
  89.02846 5.0 5
  95.95113 668.0 667
  96.90105 7.0 7
  96.95864 1000.0 999
  97.94933 29.0 29
  97.95927 10.0 10
  98.95432 47.0 47
  98.96233 11.0 11
  101.01646 10.0 10
  101.02183 34.0 34
  111.93149 14.0 14
  113.02335 9.0 9
  113.02923 7.0 7
  117.01682 8.0 8
  119.03587 26.0 26
  127.92879 6.0 6
  130.00357 5.0 5
  132.04396 42.0 42
  132.05101 15.0 15
  133.05273 6.0 6
  138.96877 70.0 70
  141.92247 6.0 6
  150.96901 5.0 5
  153.99034 6.0 6
  165.03145 6.0 6
  166.0323 194.0 194
  167.04097 22.0 22
  177.02698 5.0 5
  195.03366 8.0 8
  198.99182 7.0 7
  211.99599 5.0 5
  215.9904 9.0 9
  240.99576 36.0 36
  241.00505 28.0 28
  244.0193 9.0 9
  259.00406 13.0 13
  260.02838 7.0 7
  261.0127 5.0 5
  274.98914 22.0 22
//