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MassBank Record: PM000603

Catharanthine; LC-ESI-QIT; MS2

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

ACCESSION: PM000603
RECORD_TITLE: Catharanthine; LC-ESI-QIT; MS2
DATE: 2006.04.24
AUTHORS: Zhou H, Tai Y, Sun C, & Pan Y
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Zhou, H.; Tai, Y.; Sun, C.; Pan, Y. Rapid Identification of Vinca Alkaloids by Direct-Injection Electrospray Ionisation Tandem Mass Spectrometry and Confirmation by High-Performance Liquid Chromatography-Mass Spectrometry. Phytochemical Analysis 2005, 16 (5), 328–33. DOI:10.1002/pca.852
COMMENT: 728

CH$NAME: Catharanthine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Bisindole CLASS3 Catharanthine
CH$FORMULA: C21H24N2O2
CH$EXACT_MASS: 336.435
CH$SMILES: CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
CH$IUPAC: InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
CH$LINK: CAS 2468-21-5
CH$LINK: INCHIKEY CMKFQVZJOWHHDV-NQZBTDCJSA-N
CH$LINK: PUBCHEM CID:5458190
SP$SAMPLE: Catharanthus roseus

AC$INSTRUMENT: Bruker Esquire3000plus(Bruker-Franzen Analytik, Bremen, Germany);Agilent (Palo Alto, CA, USA) model 1100 chro-matography system
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.9V
AC$CHROMATOGRAPHY: SOLVENT MeOH

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 337

PK$SPLASH: splash10-0006-0902000000-fc9d9fbeb107456050ce
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  144.0 100.0 999
  173.0 17.0 170
  337.0 31.0 310
//

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