ACCESSION: MSBNK-RIKEN-PR307260
RECORD_TITLE: (2S)-2-Hydroxy-3-butenyl-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$NAME: (2S)-2-Hydroxy-3-butenyl-glucosinolate
CH$COMPOUND_CLASS: Alkylglucosinolates
CH$FORMULA: C₁₁H₁₉NO₁₀S₂
CH$EXACT_MASS: 389.4
CH$SMILES: OCC1OC(SC(CC(O)C=C)=NOS(O)(=O)=O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)
CH$LINK: INCHIKEY MYHSVHWQEVDFQT-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 1.768383
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 388.03776174783

PK$SPLASH: splash10-000j-8319000000-36dfbf29ec97a2ffb262
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  74.991 125.0 125
  76.98402 11.0 11
  79.95217 9.0 9
  79.95733 36.0 36
  95.94226 12.0 12
  95.95234 234.0 234
  96.95924 563.0 562
  97.95766 17.0 17
  98.62168 14.0 14
  98.96424 15.0 15
  101.0237 15.0 15
  111.92757 15.0 15
  119.04194 12.0 12
  135.9677 120.0 120
  138.97227 22.0 22
  146.03117 95.0 95
  147.02798 13.0 13
  177.01845 12.0 12
  191.98981 27.0 27
  191.99953 15.0 15
  195.02605 30.0 30
  195.03842 32.0 32
  198.98494 11.0 11
  209.99986 15.0 15
  210.0139 17.0 17
  211.02654 18.0 18
  225.98283 16.0 16
  240.99068 12.0 12
  241.00018 12.0 12
  259.01175 54.0 54
  274.98672 17.0 17
  275.18716 13.0 13
  278.25159 14.0 14
  284.23141 13.0 13
  301.01294 12.0 12
  308.08649 13.0 13
  308.09561 13.0 13
  354.13177 12.0 12
  357.04999 11.0 11
  376.81268 12.0 12
  388.03491 1000.0 999
//