ACCESSION: MSBNK-RIKEN-PR307244
RECORD_TITLE: p-Hydroxybenzyl 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$NAME: p-Hydroxybenzyl glucosinolate
CH$COMPOUND_CLASS: Alkylglucosinolates
CH$FORMULA: C₁₄H₁₉NO₁₀S₂
CH$EXACT_MASS: 425.433
CH$SMILES: OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)
CH$LINK: INCHIKEY WWBNBPSEKLOHJU-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 2.003917
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 424.03776174783

PK$SPLASH: splash10-0002-9100000000-6b69b9494324cdfcaf4e
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  57.97219 10.0 10
  65.95719 17.0 17
  71.01353 17.0 17
  72.01769 16.0 16
  74.99001 228.0 228
  76.3681 12.0 12
  76.55981 8.0 8
  76.98653 9.0 9
  79.95017 10.0 10
  79.958 36.0 36
  80.96487 9.0 9
  85.02882 11.0 11
  94.46529 9.0 9
  95.95182 496.0 496
  96.95966 1000.0 999
  97.94524 11.0 11
  97.95022 12.0 12
  97.95895 17.0 17
  98.95444 25.0 25
  98.96503 12.0 12
  101.00717 12.0 12
  101.02241 40.0 40
  101.02626 21.0 21
  111.93264 36.0 36
  112.93398 13.0 13
  127.92406 11.0 11
  131.03279 12.0 12
  138.97108 47.0 47
  139.98093 10.0 10
  148.03067 10.0 10
  148.04198 8.0 8
  149.00487 33.0 33
  168.01848 11.0 11
  170.98463 9.0 9
  182.02705 75.0 75
  195.03429 8.0 8
  199.00374 11.0 11
  200.98997 8.0 8
  222.99632 15.0 15
  228.00021 16.0 16
  230.98019 18.0 18
  233.97293 11.0 11
  241.00439 29.0 29
  246.02095 9.0 9
  259.00568 26.0 26
  259.02008 9.0 9
  274.9939 13.0 13
//