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MassBank Record: MSBNK-RIKEN-PR309211

Indolylmethyl glucosinolate; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR309211
RECORD_TITLE: Indolylmethyl 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$NAME: Indolylmethyl glucosinolate
CH$COMPOUND_CLASS: Glucosinolates
CH$FORMULA: C16H20N2O9S2
CH$EXACT_MASS: 448.471
CH$SMILES: O=S(=O)(O)ON=C(CC2=CNC1=CC=CC=C12)SC3OC(CO)C(O)C(O)C3(O)
CH$IUPAC: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)
CH$LINK: INCHIKEY DNDNWOWHUWNBCK-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 3.11
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 447.053

PK$SPLASH: splash10-0002-4010900000-5104353037ef543514ca
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  73.53911 23.0 7
  74.99175 141.0 44
  79.95653 18.0 6
  95.95216 470.0 147
  96.95922 879.0 276
  97.73943 18.0 6
  97.94796 28.0 9
  98.9598 67.0 21
  116.05461 18.0 6
  121.95592 25.0 8
  128.9343 23.0 7
  138.97345 39.0 12
  146.05255 20.0 6
  168.9859 19.0 6
  172.062 24.0 8
  173.0143 19.0 6
  195.02837 21.0 7
  195.03828 38.0 12
  196.03535 20.0 6
  205.04375 36.0 11
  206.04169 20.0 6
  245.95628 18.0 6
  250.99965 18.0 6
  253.98808 73.0 23
  259.00336 35.0 11
  259.0116 27.0 8
  259.02866 25.0 8
  260.00989 18.0 6
  274.99149 39.0 12
  275.99673 18.0 6
  290.9791 18.0 6
  290.99194 20.0 6
  346.58801 19.0 6
  368.11288 24.0 8
  447.05215 3184.0 999
//

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