ACCESSION: MSBNK-Chubu_Univ-UT000373
RECORD_TITLE: TxB2; LC-ESI-QIT; MS2; CE:35 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: TxB2
CH$NAME: 7-[tetrahydro-4S,6-dihydroxy-2R-(3S-hydroxy-1E-octenyl)-2H-pyran-3S-yl]-5Z-heptenoic acid
CH$NAME: (5Z,13E,15S)-9alpha,11,15-Trihydroxythromboxa-5,13-dien-1-oic acid
CH$NAME: Thromboxane B2
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₄O₆
CH$EXACT_MASS: 370.23554
CH$SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
CH$LINK: CAS 54397-85-2
CH$LINK: CAYMAN 19030
CH$LINK: CHEBI 28728
CH$LINK: KEGG C05963
CH$LINK: LIPIDBANK XPR2101
CH$LINK: NIKKAJI J37.201C
CH$LINK: PUBCHEM CID:5283137
CH$LINK: INCHIKEY XNRNNGPBEPRNAR-JQBLCGNGSA-N
CH$LINK: COMPTOX DTXSID60903947

AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-014i-0920000000-457ff2b2fc3e77dae9c6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  125.120 54166.7 84
  150.960 12500.0 19
  151.120 29166.7 45
  159.040 12500.0 19
  164.960 25000.0 39
  167.120 16666.7 26
  169.045 645833.3 999
  177.108 229166.7 354
  191.040 25000.0 39
  195.032 58333.3 90
  209.120 12500.0 19
  227.040 12500.0 19
  245.040 45833.3 71
  263.120 20833.3 32
  279.120 37500.0 58
  289.040 104166.7 161
  289.200 33333.3 52
  301.120 16666.7 26
//