ACCESSION: MSBNK-RIKEN-PR301725
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$SPLASH: splash10-001i-0019000000-7a7754bfa8f187e60bb1
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  262.08661 7.0 7
  275.077 6.0 6
  275.09024 6.0 6
  275.09955 13.0 13
  276.09955 13.0 13
  286.09155 9.0 9
  287.09723 56.0 56
  288.10352 26.0 26
  289.06836 6.0 6
  289.08179 15.0 15
  290.06024 14.0 14
  290.08374 221.0 221
  291.08505 63.0 63
  302.08929 7.0 7
  303.09262 37.0 37
  304.03424 5.0 5
  304.05615 8.0 8
  304.09863 528.0 527
  305.10107 133.0 133
  306.10217 16.0 16
  314.0802 9.0 9
  315.06482 6.0 6
  315.08383 47.0 47
  315.10269 28.0 28
  316.05704 19.0 19
  316.09158 76.0 76
  316.10278 49.0 49
  317.07907 8.0 8
  317.1041 34.0 34
  318.07678 360.0 360
  319.07965 82.0 82
  319.09247 18.0 18
  320.07504 5.0 5
  320.08646 7.0 7
  330.0686 14.0 14
  330.08524 36.0 36
  331.07864 16.0 16
  332.03961 7.0 7
  332.05954 10.0 10
  332.09268 1000.0 999
  332.20135 5.0 5
  333.04767 5.0 5
  333.06036 6.0 6
  333.09775 404.0 404
  334.06955 8.0 8
  334.09821 80.0 80
  334.1189 20.0 20
  348.11353 52.0 52
  348.12817 70.0 70
//