ACCESSION: MSBNK-RIKEN_ReSpect-PM000802
RECORD_TITLE: Taxinine A; LC-ESI-QQ; MS2
DATE: 2006.04.26
AUTHORS: Madhusudanan KP, Chattopadhyay SK, Tripathi V, Sashidhara KV, & Kumar S
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Madhusudanan, K. P.; Chattopadhyay, S. K.; Tripathi, V.; Sashidhara, K. V.; Kumar, S. MS/MS Profiling of Taxoids from the Needles of Taxus Wallichiana. Phytochemical Analysis 2002, 13 (1), 18–30. DOI:10.1002/pca.610
COMMENT: interpretasion of fragment patterns
COMMENT: 731

CH$NAME: Taxinine A
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Taxinine
CH$FORMULA: C₂₆H₃₆O₈
CH$EXACT_MASS: 476.566
CH$SMILES: C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
CH$IUPAC: InChI=1S/C26H36O8/c1-12-18(30)9-10-26(8)21(12)22(32-14(3)27)17-11-19(31)13(2)20(25(17,6)7)23(33-15(4)28)24(26)34-16(5)29/h17-18,21-24,30H,1,9-11H2,2-8H3/t17-,18-,21-,22+,23+,24-,26+/m0/s1
CH$LINK: CAS 18530-09-1
CH$LINK: INCHIKEY OQXJKHGIAZCMBX-SOIIJPRYSA-N
CH$LINK: PUBCHEM CID:11081282
SP$SAMPLE: Taxus wallichiana

AC$INSTRUMENT: Micromass (Altrincham, UK) QuattroII triple-quadrupole mass spectrometer, JASCO(Tokyo, Japan) model 980 LC
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25V
AC$CHROMATOGRAPHY: SOLVENT MeOH 2mM CH3COONH4

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 477

PK$SPLASH: splash10-00mt-0395400000-bfbd932c877161d03134
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  185.0 50.0 500
  279.0 35.0 350
  297.0 100.0 999
  315.0 37.0 370
  341.0 20.0 200
  357.0 22.0 220
  417.0 40.0 400
  477.0 22.0 220
//