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MassBank Record: MSBNK-RIKEN_ReSpect-PM000825

Taxayuntin E; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PM000825
RECORD_TITLE: Taxayuntin E; 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$NAME: Taxayuntin E
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Diterpenoid CLASS3 Taxayuntin
CH$FORMULA: C33H42O12
CH$EXACT_MASS: 630.687
CH$SMILES: CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(C)=O)[C@@]21C
CH$IUPAC: InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)40)24(16)25(38)27(43-18(3)35)31(7)22(42-17(2)34)13-23-33(15-41-23,45-19(4)36)26(31)28(32)44-29(39)20-11-9-8-10-12-20/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26?,27-,28-,31+,32-,33-/m0/s1
CH$LINK: CAS 166197-41-7
CH$LINK: INCHIKEY UNOXUAXKYZZGRD-IKNIGBTRSA-N
CH$LINK: PUBCHEM CID:5321669
SP$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 631

PK$SPLASH: splash10-00dr-0009411000-4c081f4a97a73858b638
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  105.0 6.0 60
  227.0 5.0 50
  279.0 7.0 70
  313.0 23.0 230
  353.0 8.0 80
  373.0 100.0 999
  435.0 55.0 549
  495.0 8.0 80
  535.0 9.0 90
  595.0 15.0 150
  613.0 10.0 100
  631.0 5.0 50
//

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