ACCESSION: MSBNK-RIKEN-PR307210
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$SPLASH: splash10-0002-9100000000-a3463633c16032e784eb
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  59.01593 8.0 8
  74.99071 256.0 256
  75.99734 14.0 14
  76.98474 17.0 17
  79.95653 51.0 51
  80.96342 16.0 16
  80.97154 6.0 6
  85.02889 31.0 31
  86.0342 6.0 6
  89.02629 18.0 18
  90.00099 52.0 52
  91.15637 5.0 5
  95.9513 399.0 399
  96.95913 1000.0 999
  97.94801 31.0 31
  97.95309 12.0 12
  98.95517 51.0 51
  98.96239 20.0 20
  101.02359 28.0 28
  113.02536 9.0 9
  119.03353 9.0 9
  135.9715 137.0 137
  138.95349 19.0 19
  138.96823 56.0 56
  139.97226 14.0 14
  140.96844 9.0 9
  168.98389 9.0 9
  195.03503 9.0 9
  196.0434 61.0 61
  198.04887 5.0 5
  259.01364 63.0 63
  274.99072 7.0 7
  301.00192 8.0 8
  317.4209 6.0 6
//