ACCESSION: MSBNK-RIKEN-PR308765
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: Annotation level-1

CH$NAME: (2R)-2-Hydroxy-2-phenethylglucosinolate
CH$COMPOUND_CLASS: Glucosinolates
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 2.71
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 438.05341

PK$SPLASH: splash10-000j-7320900000-20e688ef2febfa277fc6
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  64.97282 28.0 3
  71.01305 27.0 3
  74.99015 516.0 57
  76.98593 25.0 3
  79.95791 97.0 11
  80.96394 19.0 2
  85.02828 63.0 7
  85.03555 20.0 2
  89.02621 24.0 3
  89.9962 21.0 2
  90.00209 84.0 9
  91.2225 23.0 3
  91.99744 40.0 4
  95.95175 1222.0 135
  96.95988 4807.0 529
  97.01106 18.0 2
  97.88394 22.0 2
  97.95074 34.0 4
  97.96098 25.0 3
  97.96909 24.0 3
  98.06693 18.0 2
  98.94901 30.0 3
  98.95734 237.0 26
  101.01923 48.0 5
  101.02393 76.0 8
  102.35103 18.0 2
  105.00216 23.0 3
  117.02267 46.0 5
  119.03206 76.0 8
  119.04303 34.0 4
  120.03628 20.0 2
  125.02939 32.0 4
  127.92892 19.0 2
  128.9335 40.0 4
  129.54109 21.0 2
  131.03252 20.0 2
  132.011 22.0 2
  135.96992 1162.0 128
  137.96565 93.0 10
  138.94995 111.0 12
  138.96544 80.0 9
  138.97232 229.0 25
  140.96875 43.0 5
  145.04965 20.0 2
  153.98163 256.0 28
  158.00813 22.0 2
  164.07124 23.0 3
  168.97459 27.0 3
  169.95274 57.0 6
  183.94582 27.0 3
  194.01796 25.0 3
  195.03302 317.0 35
  196.02608 23.0 3
  196.04443 622.0 68
  197.02942 25.0 3
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  198.03871 24.0 3
  198.9931 37.0 4
  205.49014 22.0 2
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  238.02914 59.0 6
  241.00334 101.0 11
  242.0127 181.0 20
  258.98633 18.0 2
  259.013 826.0 91
  260.004 23.0 3
  260.02307 223.0 25
  261.01505 31.0 3
  261.02518 53.0 6
  270.08017 22.0 2
  274.99008 395.0 43
  276.01022 19.0 2
  276.98422 22.0 2
  290.98407 45.0 5
  292.98602 20.0 2
  297.74323 24.0 3
  301.00302 93.0 10
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  331.9903 44.0 5
  332.00848 193.0 21
  332.03137 20.0 2
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  334.42264 21.0 2
  358.09616 29.0 3
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  359.0889 30.0 3
  405.6199 26.0 3
  430.32166 25.0 3
  437.02979 23.0 3
  438.05353 9075.0 999
  438.11682 75.0 8
//