ACCESSION: MSBNK-RIKEN_ReSpect-PM000808
RECORD_TITLE: Taxuspine F; 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$NAME: Taxuspine F
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Taxuspine
CH$FORMULA: C₂₈H₃₈O₁₀
CH$EXACT_MASS: 534.602
CH$SMILES: C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
CH$IUPAC: InChI=1S/C28H38O10/c1-12-19(33)10-18-24(36-15(4)30)23-13(2)20(34)11-21(35-14(3)29)28(23,9)26(38-17(6)32)25(37-16(5)31)22(12)27(18,7)8/h18,20-21,23-26,34H,2,10-11H2,1,3-9H3/t18-,20-,21-,23-,24+,25+,26-,28-/m0/s1
CH$LINK: CAS 164994-80-4
CH$LINK: INCHIKEY CWMUWKWZNUFEDY-ZIGNNSRASA-N
CH$LINK: PUBCHEM CID:44567149
SP$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 535

PK$SPLASH: splash10-014i-0197300000-05d6561c44d9769f76b1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  133.0 28.0 280
  225.0 20.0 200
  263.0 22.0 220
  267.0 100.0 999
  295.0 52.0 519
  313.0 40.0 400
  327.0 37.0 370
  355.0 53.0 529
  373.0 42.0 420
  415.0 44.0 440
  475.0 30.0 300
  535.0 10.0 100
//