ACCESSION: MSBNK-RIKEN_ReSpect-PM000820
RECORD_TITLE: 2-Deacetoxy taxinine B; 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$NAME: 2-Deacetoxy taxinine B
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Taxinine
CH$FORMULA: C₃₅H₄₂O₉
CH$EXACT_MASS: 606.712
CH$SMILES: C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
CH$IUPAC: InChI=1S/C35H42O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-26,28-29,32-33H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28+,29+,32-,33+,35+/m1/s1
CH$LINK: CAS 191547-12-3
CH$LINK: INCHIKEY OBBKIKZFVSBXJQ-QJKHZRRKSA-N
CH$LINK: PUBCHEM CID:6442229
SP$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 607

PK$SPLASH: splash10-052b-0396720000-1994b13abc7ce56b988f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  131.0 22.0 220
  173.0 22.0 220
  279.0 25.0 250
  297.0 100.0 999
  335.0 18.0 180
  357.0 42.0 420
  399.0 32.0 320
  417.0 31.0 310
  459.0 72.0 719
  547.0 30.0 300
  607.0 8.0 80
//