ACCESSION: MSBNK-Chubu_Univ-UT000371
RECORD_TITLE: TxB2; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-016r-0910000000-7e2600e44fee0ea8636e
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  125.103 216666.7 70
  141.040 20833.3 7
  141.200 16666.7 5
  151.101 279166.7 90
  159.086 629166.7 204
  159.440 16666.7 5
  159.600 12500.0 4
  163.120 87500.0 28
  167.040 20833.3 7
  169.071 3087500.0 999
  169.680 16666.7 5
  171.200 8333.3 3
  171.360 12500.0 4
  177.087 1816666.7 588
  189.040 12500.0 4
  191.013 25000.0 8
  195.089 1166666.7 377
  209.200 12500.0 4
  219.040 91666.7 30
  232.880 8333.3 3
  235.280 25000.0 8
  263.293 20833.3 7
  271.213 20833.3 7
  279.200 45833.3 15
  289.107 1333333.3 431
  289.520 16666.7 5
  297.040 12500.0 4
  307.087 150000.0 49
  307.480 8333.3 3
  315.040 154166.7 50
  315.440 12500.0 4
  333.144 29166.7 9
  369.213 41666.7 13
//