ACCESSION: MSBNK-RIKEN_ReSpect-PM000828
RECORD_TITLE: Baccatin iV; 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$NAME: Baccatin iV
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Baccatin
CH$FORMULA: C₃₂H₄₄O₁₄
CH$EXACT_MASS: 652.69
CH$SMILES: CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
CH$IUPAC: InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(45-19(6)37)26-30(10,22(42-16(3)34)11-23-31(26,13-40-23)46-20(7)38)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23+,25+,26-,27-,28-,30+,31-,32+/m0/s1
CH$LINK: CAS 57672-77-2
CH$LINK: INCHIKEY CCJGGIKEFAWREN-WBPIOOJSSA-N
CH$LINK: PUBCHEM CID:15275710
SP$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 653

PK$SPLASH: splash10-0006-0047960000-49634a04c652dcbf1463
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  253.0 25.0 250
  293.0 65.0 649
  311.0 62.0 619
  353.0 40.0 400
  371.0 55.0 549
  413.0 35.0 350
  431.0 33.0 330
  473.0 32.0 320
  491.0 100.0 999
  533.0 78.0 779
  593.0 65.0 649
//