ACCESSION: MSBNK-RIKEN_ReSpect-PM000810
RECORD_TITLE: 10-Deacetyl baccatin III; 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$NAME: 10-Deacetyl baccatin III
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Baccatin
CH$FORMULA: C₂₉H₃₆O₁₀
CH$EXACT_MASS: 544.597
CH$SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
CH$IUPAC: InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
CH$LINK: INCHIKEY YWLXLRUDGLRYDR-ZHPRIASZSA-N
CH$LINK: PUBCHEM CID:154272
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 545

PK$SPLASH: splash10-0a6s-0926330000-32b5c2dfbe23dfa60d3e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  105.0 100.0 999
  177.0 65.0 649
  287.0 28.0 280
  299.0 20.0 200
  327.0 45.0 450
  345.0 65.0 649
  363.0 12.0 120
  405.0 18.0 180
  449.0 22.0 220
  467.0 17.0 170
  509.0 30.0 300
  527.0 15.0 150
  545.0 10.0 100
//