ACCESSION: MSBNK-RIKEN-PR301737
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$SPLASH: splash10-001i-0019000000-f87aea6775cafaf6f083
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  190.08882 12.0 12
  274.08499 9.0 9
  275.09204 18.0 18
  276.09842 5.0 5
  286.08511 9.0 9
  287.09351 49.0 49
  288.0957 16.0 16
  288.10565 10.0 10
  290.08157 245.0 245
  291.08667 36.0 36
  303.09286 43.0 43
  304.05795 14.0 14
  304.09769 576.0 575
  305.10141 159.0 159
  306.09375 7.0 7
  306.10608 25.0 25
  314.08411 12.0 12
  315.0903 80.0 80
  316.05228 6.0 6
  316.08881 40.0 40
  316.10229 72.0 72
  317.07495 10.0 10
  317.10077 31.0 31
  318.07834 335.0 335
  319.07446 55.0 55
  319.09009 32.0 32
  320.08823 13.0 13
  330.07178 29.0 29
  330.08597 29.0 29
  331.08032 9.0 9
  332.0321 6.0 6
  332.04501 22.0 22
  332.09198 1000.0 999
  333.06436 9.0 9
  333.09918 429.0 429
  334.09659 36.0 36
  334.11078 44.0 44
  335.11359 10.0 10
  348.12445 135.0 135
//