ACCESSION: MSBNK-RIKEN-PR301707
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$SPLASH: splash10-0002-0019000000-6f23cb68550c2460b8d8
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  232.07495 10.0 10
  246.08771 17.0 17
  246.10094 8.0 8
  260.07788 11.0 11
  272.0704 6.0 6
  274.09375 9.0 9
  275.06943 6.0 6
  275.09879 5.0 5
  287.09509 9.0 9
  287.10501 5.0 5
  288.07166 6.0 6
  288.10852 7.0 7
  290.08234 112.0 112
  291.07483 9.0 9
  291.0867 12.0 12
  291.09656 8.0 8
  303.08563 10.0 10
  304.09753 163.0 163
  305.10178 44.0 44
  314.07877 11.0 11
  315.08945 26.0 26
  316.06384 17.0 17
  316.10077 38.0 38
  317.06506 11.0 11
  317.10345 8.0 8
  318.07614 79.0 79
  318.0975 7.0 7
  319.07339 5.0 5
  319.08435 16.0 16
  330.07776 44.0 44
  330.08823 18.0 18
  331.08667 15.0 15
  332.0928 272.0 272
  333.07031 8.0 8
  333.09952 170.0 170
  334.10291 35.0 35
  348.07687 8.0 8
  348.12344 1000.0 999
  348.17923 15.0 15
//