ACCESSION: MSBNK-RIKEN_ReSpect-PM000811
RECORD_TITLE: Taxchinin G; 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$NAME: Taxchinin G
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Taxchinin
CH$FORMULA: C₂₈H₄₀O₁₁
CH$EXACT_MASS: 552.617
CH$SMILES: C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O
CH$IUPAC: InChI=1S/C28H40O11/c1-12-18(33)10-20(37-15(4)30)27(9)22(12)24(38-16(5)31)28(26(7,8)35)11-19(36-14(3)29)13(2)21(28)23(34)25(27)39-17(6)32/h18-20,22-25,33-35H,1,10-11H2,2-9H3/t18-,19-,20-,22-,23+,24-,25-,27+,28-/m0/s1
CH$LINK: CAS 153415-42-0
CH$LINK: INCHIKEY KKYDBSIOPKKLQL-VZVRQYNNSA-N
CH$LINK: PUBCHEM CID:5321680
SP$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 553

PK$SPLASH: splash10-0a4i-0059300000-a7cf662cc008eecfc46a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  237.0 45.0 450
  255.0 15.0 150
  297.0 60.0 599
  315.0 53.0 529
  357.0 100.0 999
  373.0 22.0 220
  375.0 15.0 150
  433.0 18.0 180
  457.0 28.0 280
  475.0 34.0 340
  535.0 17.0 170
  553.0 3.0 30
//