ACCESSION: MSBNK-RIKEN_ReSpect-PM000607
RECORD_TITLE: Vinblastine; 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$NAME: Vinblastine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Bisindole CLASS3 Vinblastine
CH$FORMULA: C₄₆H₅₈N₄O₉
CH$EXACT_MASS: 810.989
CH$SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
CH$IUPAC: InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
CH$LINK: CAS 865-21-4
CH$LINK: INCHIKEY JXLYSJRDGCGARV-XQKSVPLYSA-N
CH$LINK: PUBCHEM CID:241903
SP$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 811

PK$SPLASH: splash10-0k96-0004031920-218c17db2fb466632039
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  337.0 20.0 200
  355.0 78.0 779
  522.0 35.0 350
  542.0 36.0 360
  649.0 16.0 160
  680.0 8.0 80
  733.0 24.0 240
  751.0 100.0 999
  793.0 74.0 739
  811.0 47.0 470
//