ACCESSION: MSBNK-RIKEN-PR308762
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: Annotation level-1

CH$NAME: (2S)-2-Hydroxy-3-butenyl-glucosinolate
CH$COMPOUND_CLASS: Glucosinolates
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 1.77
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 388.03776

PK$SPLASH: splash10-000b-9317000000-9d750ff2a6e6969e7d60
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  74.00817 45.0 32
  74.99042 18.0 13
  74.99618 33.0 24
  75.98919 28.0 20
  79.95873 26.0 19
  80.96609 28.0 20
  90.00009 54.0 39
  95.95182 173.0 123
  96.95998 1343.0 958
  97.95701 21.0 15
  101.02078 55.0 39
  119.03381 25.0 18
  127.92667 44.0 31
  134.96184 33.0 24
  135.96701 80.0 57
  135.97342 47.0 34
  137.97482 22.0 16
  138.96486 19.0 14
  138.97501 31.0 22
  145.04739 19.0 14
  146.02364 35.0 25
  146.03021 27.0 19
  153.97591 21.0 15
  153.9854 24.0 17
  164.9827 20.0 14
  168.9838 34.0 24
  195.03065 182.0 130
  196.03766 37.0 26
  210.00815 89.0 64
  225.98676 18.0 13
  242.0009 20.0 14
  259.00864 124.0 88
  259.03214 26.0 19
  260.01044 27.0 19
  274.99646 18.0 13
  301.00668 44.0 31
  308.08047 31.0 22
  333.0162 20.0 14
  388.0372 1400.0 999
//