ACCESSION: MSBNK-RIKEN-PR309217
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$SMILES: O=S(=O)(O)ON=C(CC2=CN(OC)C1=CC=CC=C12)SC3OC(CO)C(O)C(O)C3(O)
CH$IUPAC: InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)
CH$LINK: INCHIKEY PKKMITFKYRCCOL-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 4.02
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 477.064

PK$SPLASH: splash10-0002-9000500000-89b4c33e194af70f1d27
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  64.97137 22.0 3
  74.989 22.0 3
  74.99326 45.0 5
  75.99281 22.0 3
  79.95729 24.0 3
  91.09946 25.0 3
  95.95172 1780.0 213
  96.95961 8330.0 999
  97.18187 18.0 2
  97.94382 61.0 7
  97.95807 46.0 6
  98.95589 314.0 38
  98.96744 21.0 3
  98.97572 19.0 2
  99.42255 27.0 3
  108.96101 21.0 3
  111.92815 20.0 2
  113.92484 20.0 2
  130.03752 22.0 3
  141.04132 46.0 6
  141.05058 18.0 2
  143.04977 39.0 5
  144.04694 24.0 3
  154.05527 130.0 16
  164.25702 22.0 3
  169.03984 19.0 2
  170.04254 20.0 2
  180.0585 22.0 3
  187.03447 20.0 2
  188.0419 33.0 4
  193.02155 18.0 2
  203.03989 25.0 3
  204.03423 25.0 3
  205.0352 21.0 3
  206.04964 20.0 2
  221.33406 21.0 3
  221.89983 18.0 2
  223.99178 18.0 2
  231.8454 19.0 2
  237.72421 27.0 3
  242.00398 83.0 10
  243.97661 20.0 2
  259.00781 36.0 4
  259.01797 60.0 7
  260.01175 21.0 3
  261.02191 20.0 2
  272.95468 18.0 2
  275.00153 37.0 4
  275.99979 18.0 2
  282.9776 19.0 2
  283.99475 41.0 5
  285.00757 20.0 2
  285.98608 23.0 3
  286.99579 24.0 3
  297.95309 20.0 2
  300.99335 18.0 2
  309.3515 22.0 3
  314.09091 28.0 3
  315.01483 22.0 3
  315.9812 21.0 3
  316.95486 22.0 3
  332.99719 19.0 2
  341.05002 24.0 3
  352.14847 22.0 3
  366.08719 21.0 3
  371.0144 22.0 3
  383.06064 42.0 5
  384.06854 37.0 4
  385.05298 27.0 3
  416.02747 18.0 2
  417.04779 18.0 2
  430.04779 18.0 2
  437.51648 25.0 3
  446.04541 1804.0 216
  447.04901 912.0 109
  447.07077 217.0 26
  448.02185 30.0 4
  448.04935 457.0 55
  448.06964 66.0 8
  449.03891 233.0 28
  449.0751 38.0 5
  450.04327 28.0 3
  450.05634 19.0 2
  467.71777 18.0 2
  476.49304 19.0 2
  477.06433 2855.0 342
  477.10181 19.0 2
//