ACCESSION: MSBNK-RIKEN-PR307264
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$SPLASH: splash10-000b-9327000000-b377fb39be66345f67e2
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  74.99123 157.0 157
  76.98399 17.0 17
  79.95547 12.0 12
  82.95982 16.0 16
  89.02048 19.0 19
  90.00374 41.0 41
  91.99761 19.0 19
  95.95071 221.0 221
  96.95914 718.0 717
  97.70581 11.0 11
  98.95662 53.0 53
  100.38027 24.0 24
  101.01936 24.0 24
  101.02517 31.0 31
  113.02251 11.0 11
  119.03594 17.0 17
  128.93402 13.0 13
  135.96985 53.0 53
  138.96953 16.0 16
  143.03571 11.0 11
  145.05098 12.0 12
  146.02431 80.0 80
  146.03294 11.0 11
  147.03267 17.0 17
  164.97903 15.0 15
  169.95238 14.0 14
  191.99139 32.0 32
  194.96581 11.0 11
  195.03395 109.0 109
  197.02496 16.0 16
  198.03229 11.0 11
  210.00478 15.0 15
  210.01573 20.0 20
  212.01505 31.0 31
  241.00304 13.0 13
  259.008 101.0 101
  259.02161 46.0 46
  260.00903 15.0 15
  273.51538 19.0 19
  274.98907 27.0 27
  275.98987 13.0 13
  332.01181 44.0 44
  387.02295 12.0 12
  388.03799 1000.0 999
  388.0563 80.0 80
//