ACCESSION: MSBNK-RIKEN_ReSpect-PM000601
RECORD_TITLE: Vindoline; 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$NAME: Vindoline
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Bisindole CLASS3 Vindoline
CH$FORMULA: C₂₅H₃₂N₂O₆
CH$EXACT_MASS: 456.539
CH$SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
CH$IUPAC: InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1
CH$LINK: CAS 2182-14-1
CH$LINK: INCHIKEY CXBGOBGJHGGWIE-ACSXSLCXSA-N
CH$LINK: PUBCHEM CID:260535
SP$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 457

PK$SPLASH: splash10-052b-0309500000-77b07c9a13ff9ebadfc1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  188.0 44.0 440
  397.0 100.0 999
  439.0 7.0 70
  457.0 57.0 569
//