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MassBank Record: PR301713

Chelerythrine; LC-ESI-QTOF; MS2

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

ACCESSION: PR301713
RECORD_TITLE: Chelerythrine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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: registered in RIKEN PlaSMA

CH$NAME: Chelerythrine
CH$COMPOUND_CLASS: Quaternary benzophenanthridine alkaloids
CH$FORMULA: C21H18NO4+
CH$EXACT_MASS: 348.378
CH$SMILES: COC1=C(OC)C2=C[N+](C)=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1
CH$IUPAC: InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
CH$LINK: INCHIKEY LLEJIEBFSOEYIV-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 POSITIVE
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 5.30245
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 348.1224859

PK$SPLASH: splash10-001i-0019000000-c0192a14cb433422dd65
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  232.07748 15.0 15
  274.07904 5.0 5
  275.06308 7.0 7
  275.08832 7.0 7
  275.10059 6.0 6
  276.09744 10.0 10
  286.08844 6.0 6
  287.0871 22.0 22
  287.09891 23.0 23
  288.08578 5.0 5
  288.10233 10.0 10
  289.07495 13.0 13
  290.08151 298.0 298
  291.08563 54.0 54
  292.08661 9.0 9
  302.07974 5.0 5
  303.08167 21.0 21
  303.09341 34.0 34
  304.06644 10.0 10
  304.09589 591.0 590
  305.09427 51.0 51
  305.10489 101.0 101
  306.09396 10.0 10
  306.10266 20.0 20
  314.08401 7.0 7
  315.0863 71.0 71
  316.06757 22.0 22
  316.0939 123.0 123
  317.05051 7.0 7
  317.06891 13.0 13
  317.09323 11.0 11
  317.10571 24.0 24
  318.07675 402.0 402
  319.07947 83.0 83
  320.08417 12.0 12
  330.06284 13.0 13
  330.07669 26.0 26
  330.0983 6.0 6
  331.08224 12.0 12
  332.02969 8.0 8
  332.04599 18.0 18
  332.06183 14.0 14
  332.09167 1000.0 999
  333.0965 427.0 427
  334.06961 9.0 9
  334.1019 84.0 84
  348.1239 120.0 120
  348.13568 30.0 30
//

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