ACCESSION: MSBNK-RIKEN-PR309216
RECORD_TITLE: Indolylmethyl glucosinolate + 1MeO; 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$NAME: Indolylmethyl glucosinolate + 1MeO
CH$COMPOUND_CLASS: Glucosinolates
CH$FORMULA: C₁₇H₂₂N₂O₁₀S₂
CH$EXACT_MASS: 478.497
CH$SMILES: O=S(=O)(O)ON=C(CC2=CNC1=CC=CC(OC)=C12)SC3OC(CO)C(O)C(O)C3(O)
CH$IUPAC: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)
CH$LINK: INCHIKEY IIAGSABLXRZUSE-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 3.52
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 477.0631

PK$SPLASH: splash10-004j-6010900000-66470583deab86db142e
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  74.99147 179.0 66
  79.9535 47.0 17
  79.96037 18.0 7
  80.96557 21.0 8
  85.03209 20.0 7
  89.0294 33.0 12
  95.95186 228.0 84
  96.21025 25.0 9
  96.95987 1393.0 515
  97.94727 21.0 8
  97.95874 18.0 7
  98.95349 25.0 9
  98.96033 58.0 21
  117.022 24.0 9
  127.92754 38.0 14
  128.92725 18.0 7
  138.96368 19.0 7
  195.02695 42.0 16
  201.03064 24.0 9
  203.07957 27.0 10
  227.03549 18.0 7
  236.06451 49.0 18
  237.05605 20.0 7
  237.76344 20.0 7
  247.30125 24.0 9
  249.10191 35.0 13
  259.00836 20.0 7
  259.01956 40.0 15
  274.9899 60.0 22
  275.9921 23.0 9
  276.97284 21.0 8
  283.005 22.0 8
  477.0181 43.0 16
  477.06195 2701.0 999
  477.13742 21.0 8
//