ACCESSION: MSBNK-RIKEN_ReSpect-PM000606
RECORD_TITLE: Vincristine; 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$NAME: Vincristine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Bisindole CLASS3 Vincristine
CH$FORMULA: C₄₆H₅₆N₄O₁₀
CH$EXACT_MASS: 824.972
CH$SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
CH$IUPAC: InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
CH$LINK: CAS 57-22-7
CH$LINK: INCHIKEY OGWKCGZFUXNPDA-XQKSVPLYSA-N
CH$LINK: PUBCHEM CID:5978
CH$LINK: COMPTOX DTXSID1032278
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 825

PK$SPLASH: splash10-0a4i-0000000490-68650b7a4a681c60b75d
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  687.0 7.0 70
  705.0 15.0 150
  723.0 6.0 60
  747.0 13.0 130
  765.0 43.0 430
  807.0 100.0 999
  825.0 39.0 390
//