ACCESSION: MSBNK-RIKEN-PR307171
RECORD_TITLE: (2R)-2-Hydroxy-2-phenethylglucosinolate; 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$NAME: (2R)-2-Hydroxy-2-phenethylglucosinolate
CH$COMPOUND_CLASS: Alkylglucosinolates
CH$FORMULA: C₁₅H₂₁NO₁₀S₂
CH$EXACT_MASS: 439.46
CH$SMILES: OCC1OC(SC(CC(O)C2=CC=CC=C2)=NOS(O)(=O)=O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)
CH$LINK: INCHIKEY GAPDDBFHNYHZIS-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 2.70645
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 438.05341174783

PK$SPLASH: splash10-000j-6310900000-8e80f93f2283389c5f23
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  74.99015 57.0 57
  79.95791 11.0 11
  85.02828 7.0 7
  90.00209 9.0 9
  95.95175 135.0 135
  96.95988 530.0 529
  98.95734 26.0 26
  101.01923 5.0 5
  101.02393 8.0 8
  117.02267 5.0 5
  119.03206 8.0 8
  135.96992 128.0 128
  137.96565 10.0 10
  138.94995 12.0 12
  138.96544 9.0 9
  138.97232 25.0 25
  153.98163 28.0 28
  169.95274 6.0 6
  195.03302 35.0 35
  196.04443 69.0 69
  197.04883 6.0 6
  211.02895 9.0 9
  215.99829 8.0 8
  238.02914 7.0 7
  241.00334 11.0 11
  242.0127 20.0 20
  259.013 91.0 91
  260.02307 25.0 25
  261.02518 6.0 6
  274.99008 44.0 44
  301.00302 10.0 10
  332.00848 21.0 21
  358.11273 7.0 7
  438.05353 1000.0 999
  438.11682 8.0 8
//