ACCESSION: MSBNK-ISAS_Dortmund-IA000454
RECORD_TITLE: TXB3; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID STD_neg_MSMS_1min0072.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: TXB3
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H32O6
CH$EXACT_MASS: 368.21989
CH$SMILES: CC\C=C/C[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
CH$LINK: CHEBI
CHEBI:84444
CH$LINK: LIPIDMAPS
LMFA03030006
CH$LINK: INCHIKEY
OYPPJMLKAYYWHH-NXJDUNGTSA-N
CH$LINK: PUBCHEM
CID:5283140
AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A
MS$FOCUSED_ION: BASE_PEAK 367.212585449219
MS$FOCUSED_ION: PRECURSOR_M/Z 367.212585449219
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014j-0901000000-cf25341ad729a151b56b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
125.09747197093928 125.097 125.0971 2.97345773236221
151.11218710532822 151.113 151.1126 -2.732364288470985
169.08723754693582 169.087 169.0869 1.9962926508359413
177.09206546518703 177.092 177.0919 0.9343464439874616
195.10289635158858 195.102 195.1024 2.5440568059817097
287.1649339968209 287.165 287.1652 -0.926307153914052
323.18605702031266 323.186 323.186 0.17643187728632165
349.20212185036064 349.202 349.2021 0.06257224875648171
367.2132582128805 precursor 367.212612444909 1.7585669708506622
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
125.09747197093928 126.88474674999999 8
151.11218710532822 161.26254633333335 10
169.08723754693582 13535.506857142856 999
177.09206546518703 350.114608 26
195.10289635158858 10177.2442 781
287.1649339968209 545.471868 40
323.18605702031266 998.310554 73
349.20212185036064 113.09047749999999 7
367.2132582128805 2216.51532 160
//
