ACCESSION: MSBNK-RIKEN-PR301731
RECORD_TITLE: Chelerythrine; 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: 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$SPLASH: splash10-0002-0019000000-50970b87478d9864a1be
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  232.07874 11.0 11
  246.07719 6.0 6
  246.09651 10.0 10
  272.07675 5.0 5
  274.08957 5.0 5
  274.09949 6.0 6
  275.06348 5.0 5
  275.09695 10.0 10
  276.09033 5.0 5
  286.09479 6.0 6
  287.09241 12.0 12
  287.10571 8.0 8
  288.10678 7.0 7
  289.09543 6.0 6
  290.07254 37.0 37
  290.08554 55.0 55
  290.09402 27.0 27
  291.08411 21.0 21
  303.07837 6.0 6
  304.09467 121.0 121
  304.10754 69.0 69
  305.1011 40.0 40
  306.10565 8.0 8
  315.08716 23.0 23
  316.06458 11.0 11
  316.08267 10.0 10
  316.09229 23.0 23
  316.10495 17.0 17
  317.06305 9.0 9
  318.05447 7.0 7
  318.07751 70.0 70
  319.07031 6.0 6
  319.08276 15.0 15
  320.08582 6.0 6
  330.06113 9.0 9
  330.07794 35.0 35
  330.0993 6.0 6
  331.08032 7.0 7
  332.08383 130.0 130
  332.10007 131.0 131
  333.06329 5.0 5
  333.09583 177.0 177
  334.09628 32.0 32
  334.11459 10.0 10
  335.10107 6.0 6
  348.07538 6.0 6
  348.12411 1000.0 999
  348.17899 17.0 17
//