ACCESSION: MSBNK-RIKEN-PR307194
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$SPLASH: splash10-0002-9100000000-3700ea07f817d3c30a4a
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  59.00925 5.0 5
  69.03679 12.0 12
  71.01185 8.0 8
  74.99045 296.0 296
  76.9836 7.0 7
  79.95496 25.0 25
  80.96339 20.0 20
  85.0285 14.0 14
  89.02712 7.0 7
  90.00093 97.0 97
  91.99487 6.0 6
  92.00285 6.0 6
  95.95198 516.0 515
  96.95927 1000.0 999
  97.03071 7.0 7
  97.94698 23.0 23
  97.95734 18.0 18
  98.95712 22.0 22
  98.96255 8.0 8
  101.02184 26.0 26
  111.93031 6.0 6
  119.03469 7.0 7
  127.92263 11.0 11
  128.92403 8.0 8
  131.03398 12.0 12
  135.96806 89.0 89
  135.97623 47.0 47
  137.96536 13.0 13
  138.95345 24.0 24
  138.97076 70.0 70
  138.97748 16.0 16
  143.034 7.0 7
  153.97968 26.0 26
  180.06155 5.0 5
  195.03954 6.0 6
  196.03371 18.0 18
  196.04375 32.0 32
  198.99413 18.0 18
  215.00818 6.0 6
  241.00223 24.0 24
  259.01114 60.0 60
  261.00577 10.0 10
  274.98373 21.0 21
  412.06454 7.0 7
//