ACCESSION: MSBNK-Chubu_Univ-UT000370
RECORD_TITLE: TxB2; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-014i-0911000000-8bc209cb114bb1917b0d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  124.720 16666.7 8
  125.076 137500.0 69
  141.040 12500.0 6
  151.040 91666.7 46
  158.720 8333.3 4
  159.124 400000.0 201
  162.960 8333.3 4
  169.084 1991666.7 999
  176.160 8333.3 4
  177.085 1112500.0 558
  191.200 8333.3 4
  194.720 8333.3 4
  195.093 891666.7 447
  195.360 45833.3 23
  209.120 16666.7 8
  218.960 25000.0 13
  235.040 8333.3 4
  263.160 16666.7 8
  279.120 12500.0 6
  289.141 766666.7 385
  307.093 79166.7 40
  315.130 100000.0 50
  325.040 33333.3 17
  333.120 66666.7 33
  369.151 275000.0 138
//