MassBank Record: MSBNK-RIKEN_ReSpect-PM000831
ACCESSION: MSBNK-RIKEN_ReSpect-PM000831
RECORD_TITLE: Taxinine B; 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$NAME: Taxinine B
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Taxinine
CH$FORMULA: C37H44O11
CH$EXACT_MASS: 664.748
CH$SMILES: C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
CH$IUPAC: InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3/b16-15+/t26-,28-,29-,32-,33+,34+,35-,37+/m0/s1
CH$LINK: CAS
18457-44-8
CH$LINK: INCHIKEY
SLJNSLIEGINNEE-UWUOQQJISA-N
CH$LINK: PUBCHEM
CID:10055179
SP$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$FOCUSED_ION: PRECURSOR_M/Z 665
PK$SPLASH: splash10-0159-0694330000-524384e7e8dbbd3d4916
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
131.0 100.0 999
267.0 60.0 599
277.0 30.0 300
295.0 40.0 400
313.0 28.0 280
355.0 35.0 350
415.0 33.0 330
457.0 20.0 200
517.0 40.0 400
547.0 10.0 100
665.0 5.0 50
//