ACCESSION: MSBNK-RIKEN_ReSpect-PM000812
RECORD_TITLE: Brevifoliol; 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$NAME: Brevifoliol
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Brevifoliol
CH$FORMULA: C₃₁H₄₀O₉
CH$EXACT_MASS: 556.652
CH$SMILES: C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
CH$IUPAC: InChI=1S/C31H40O9/c1-16-21-14-31(29(5,6)37)15-23(35)17(2)25(31)26(40-28(36)20-11-9-8-10-12-20)27(39-19(4)33)30(21,7)24(13-22(16)34)38-18(3)32/h8-12,21-24,26-27,34-35,37H,1,13-15H2,2-7H3/t21-,22+,23+,24+,26-,27+,30+,31+/m1/s1
CH$LINK: CAS 134955-83-2
CH$LINK: INCHIKEY VWGCDYGRSUJYGJ-GPOPEEISSA-N
CH$LINK: PUBCHEM CID:178222
CH$LINK: COMPTOX DTXSID40928835
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 557

PK$SPLASH: splash10-014i-0019200000-55a3360d6fdcab5f9b3b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  221.0 2.0 20
  239.0 4.0 40
  279.0 8.0 80
  299.0 10.0 100
  317.0 100.0 999
  339.0 10.0 100
  357.0 13.0 130
  359.0 12.0 120
  375.0 6.0 60
  417.0 38.0 380
  435.0 6.0 60
  557.0 1.0 10
//