ACCESSION: MSBNK-RIKEN-PR307274
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$SPLASH: splash10-0002-9100000000-81daa0e14e169b7c25eb
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  57.03296 6.0 6
  59.01461 5.0 5
  63.96197 11.0 11
  71.01239 11.0 11
  74.99084 317.0 317
  75.99334 10.0 10
  76.98808 12.0 12
  79.95535 63.0 63
  80.9651 11.0 11
  84.01922 7.0 7
  86.03166 10.0 10
  89.02401 45.0 45
  91.05328 5.0 5
  95.95121 675.0 674
  96.00246 6.0 6
  96.95895 1000.0 999
  97.94631 24.0 24
  97.95114 37.0 37
  97.96027 21.0 21
  98.9547 72.0 72
  98.96693 6.0 6
  104.99911 5.0 5
  111.92934 20.0 20
  113.02574 10.0 10
  119.03259 26.0 26
  127.91974 12.0 12
  128.92725 8.0 8
  128.93376 6.0 6
  129.92297 10.0 10
  132.04434 65.0 65
  138.96898 48.0 48
  138.98138 8.0 8
  139.97162 5.0 5
  150.03918 10.0 10
  152.98398 7.0 7
  166.03061 124.0 124
  166.03822 59.0 59
  167.03415 33.0 33
  197.02669 6.0 6
  198.98779 5.0 5
  198.99661 8.0 8
  213.00418 5.0 5
  240.99858 36.0 36
  241.00949 8.0 8
  259.01389 36.0 36
  274.98395 17.0 17
  408.05118 5.0 5
//