MassBank Record: UT000373



 TxB2; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: 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: CCCCCC(O)C=CC(O1)C(CC=CCCCC(O)=O)C(O)CC(O)1 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 8247
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 //