ACCESSION: MSBNK-RIKEN-PR309210
RECORD_TITLE: (Methylsulfanyl)heptyl 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$NAME: (Methylsulfanyl)heptyl glucosinolate
CH$COMPOUND_CLASS: Glucosinolates
CH$FORMULA: C₁₅H₂₉NO₉S₃
CH$EXACT_MASS: 463.59
CH$SMILES: O=S(=O)(O)ON=C(CCCCCCCSC)SC1OC(CO)C(O)C(O)C1(O)
CH$IUPAC: InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)
CH$LINK: INCHIKEY SJHVRBSHKTUXLG-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 4.7
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 462.0931

PK$SPLASH: splash10-03di-5010900000-4fe297dd78bba5df8af7
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  72.13255 21.0 4
  74.99215 245.0 43
  75.98807 25.0 4
  76.98764 45.0 8
  79.95708 66.0 12
  85.02818 20.0 4
  86.03212 37.0 7
  89.02096 18.0 3
  89.02594 18.0 3
  95.95101 562.0 99
  96.69476 18.0 3
  96.95927 2210.0 389
  97.94768 18.0 3
  98.94799 20.0 4
  98.95515 41.0 7
  98.96524 18.0 3
  99.00895 37.0 7
  101.02843 21.0 4
  113.03002 20.0 4
  119.03178 18.0 3
  123.01215 21.0 4
  138.96832 19.0 3
  138.98042 19.0 3
  146.04675 24.0 4
  163.06316 21.0 4
  180.52293 32.0 6
  185.64189 45.0 8
  195.03214 25.0 4
  197.03186 44.0 8
  203.54726 20.0 4
  205.07341 22.0 4
  206.06937 18.0 3
  220.07693 18.0 3
  220.08743 71.0 12
  220.0968 18.0 3
  220.45488 27.0 5
  225.02724 18.0 3
  228.01848 19.0 3
  239.02992 20.0 4
  242.00316 22.0 4
  252.76277 20.0 4
  259.00946 151.0 27
  260.00107 48.0 8
  261.01654 26.0 5
  265.61615 23.0 4
  266.03098 21.0 4
  266.04184 21.0 4
  268.04639 20.0 4
  269.03024 74.0 13
  270.0351 19.0 3
  270.04758 18.0 3
  274.97177 21.0 4
  274.98117 23.0 4
  276.98294 30.0 5
  276.9931 19.0 3
  284.05423 18.0 3
  443.21915 27.0 5
  462.09109 5676.0 999
  462.13791 20.0 4
//