MassBank Record: MSBNK-RIKEN_ReSpect-PM000808
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
//