MassBank Record: UT000371



 TxB2; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V AC$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 //