ACCESSION: MSBNK-RIKEN-PR309215
RECORD_TITLE: (Methylsulfanyl)octyl glucosinolate; 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-3

CH$NAME: (Methylsulfanyl)octyl glucosinolate
CH$COMPOUND_CLASS: Glucosinolates
CH$FORMULA: C₁₆H₃₁NO₉S₃
CH$EXACT_MASS: 477.617
CH$SMILES: O=S(=O)(O)ON=C(CCCCCCCCSC)SC1OC(CO)C(O)C(O)C1(O)
CH$IUPAC: InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)
CH$LINK: INCHIKEY CWOJBEDMJKZKAB-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 5.31
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 476.1067

PK$SPLASH: splash10-004i-4010900000-25557ae9d1b8568e4b52
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  57.03402 19.0 1
  59.01075 30.0 1
  71.01094 69.0 3
  71.01661 24.0 1
  72.3062 18.0 1
  74.9902 648.0 31
  75.99293 54.0 3
  76.98685 44.0 2
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  79.96069 50.0 2
  80.96516 20.0 1
  82.95964 20.0 1
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  85.0284 139.0 7
  89.02162 36.0 2
  89.02752 32.0 2
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  91.02924 39.0 2
  95.95139 2285.0 111
  96.95908 7252.0 352
  97.94727 19.0 1
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  98.9529 240.0 12
  98.96056 86.0 4
  101.22537 18.0 1
  102.02702 21.0 1
  111.92456 37.0 2
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  120.04079 23.0 1
  124.01254 20.0 1
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  127.92262 33.0 2
  128.92328 19.0 1
  128.92929 39.0 2
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  139.96759 22.0 1
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  161.01978 20.0 1
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  476.1062 20570.0 999
  476.16791 159.0 8
  476.21509 18.0 1
//