ACCESSION: MSBNK-RIKEN-PR307179
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$SPLASH: splash10-0002-9200000000-3682e2e5376bd93a7547
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  71.01511 19.0 19
  73.02629 6.0 6
  74.98997 297.0 297
  76.42811 6.0 6
  76.98465 5.0 5
  76.98849 8.0 8
  79.95557 68.0 68
  80.96386 40.0 40
  85.03069 42.0 42
  89.02672 16.0 16
  90.00217 87.0 87
  91.99879 9.0 9
  95.95139 432.0 432
  96.95888 1000.0 999
  97.94704 14.0 14
  97.95215 14.0 14
  97.95937 14.0 14
  98.95027 15.0 15
  98.95795 44.0 44
  101.02252 22.0 22
  101.02846 11.0 11
  108.95741 9.0 9
  113.02437 12.0 12
  115.00269 6.0 6
  117.02339 7.0 7
  119.03348 43.0 43
  119.04069 9.0 9
  120.03391 5.0 5
  127.92078 13.0 13
  127.93029 9.0 9
  135.97107 218.0 218
  136.95505 6.0 6
  136.96977 16.0 16
  137.96928 5.0 5
  138.95096 11.0 11
  138.96762 68.0 68
  138.97484 36.0 36
  143.03995 6.0 6
  153.98669 9.0 9
  161.04146 5.0 5
  168.97438 7.0 7
  168.99313 5.0 5
  195.03354 20.0 20
  196.04332 74.0 74
  198.98065 9.0 9
  240.99878 58.0 58
  259.00162 26.0 26
  259.01477 80.0 80
  260.01581 8.0 8
  274.99207 15.0 15
  275.9946 7.0 7
  303.00113 5.0 5
  332.00958 7.0 7
//