ACCESSION: MSBNK-RIKEN-PR309209
RECORD_TITLE: (Methylsulfinyl)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$NAME: (Methylsulfinyl)heptyl glucosinolate
CH$COMPOUND_CLASS: Glucosinolates
CH$FORMULA: C₁₅H₂₉NO₁₀S₃
CH$EXACT_MASS: 479.589
CH$SMILES: O=S(C)CCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O)
CH$IUPAC: InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)
CH$LINK: INCHIKEY LQZALQLZOQQFGM-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 2.59
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 478.0852

PK$SPLASH: splash10-004i-2010900000-4458e2c73719f8d6661a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  74.98539 36.0 19
  74.98968 50.0 26
  79.9519 21.0 11
  95.94758 40.0 21
  95.95252 128.0 68
  96.95854 459.0 243
  98.94971 20.0 11
  113.92999 24.0 13
  119.98043 35.0 19
  154.28543 18.0 10
  178.00896 24.0 13
  182.95525 20.0 11
  188.07257 18.0 10
  195.02919 18.0 10
  202.18225 18.0 10
  204.06583 20.0 11
  206.07027 23.0 12
  209.91484 18.0 10
  218.04889 20.0 11
  218.05978 20.0 11
  220.06596 37.0 20
  227.03368 41.0 22
  241.05457 18.0 10
  252.03973 20.0 11
  259.00583 20.0 11
  274.99234 53.0 28
  275.00095 31.0 16
  275.98984 18.0 10
  290.97815 21.0 11
  330.86102 40.0 21
  414.09094 413.0 219
  415.06348 22.0 12
  415.09332 113.0 60
  416.0936 38.0 20
  417.0791 18.0 10
  417.11191 26.0 14
  466.04568 30.0 16
  478.08508 1885.0 999
  478.1394 18.0 10
//