ACCESSION: MSBNK-ISAS_Dortmund-IA000043
RECORD_TITLE: TXB2-[d4]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [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 QExHF03_NM_0001327.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: TXB2-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H34O6
CH$EXACT_MASS: 370.23554
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
CH$LINK: CHEBI
CHEBI:28728
CH$LINK: LIPIDMAPS
LMFA03030002
CH$LINK: INCHIKEY
XNRNNGPBEPRNAR-JQBLCGNGSA-N
CH$LINK: PUBCHEM
CID:5283137
CH$LINK: COMPTOX
DTXSID60903947
AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 373.2534
MS$FOCUSED_ION: PRECURSOR_M/Z 373.2534
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00dj-0900000000-e13ebd7971866beb9795
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
129.1223907470703 129.122 129.1223 0.7027993639895324
155.13800430297852 155.138 155.1379 0.6723242902844183
173.11203384399414 173.112 173.1119 0.7731646071077393
181.11725362141928 181.117 181.1172 0.2960592327728735
199.12777455647787 199.128 199.1277 0.3744154020772487
293.20606740315753 293.206 293.2059 0.5709406173837032
311.2165298461914 311.217 311.2166 -0.22541795206892365
329.22703043619794 329.227 329.2271 -0.2112942770826531
355.24267832438153 355.243 355.2427 -0.061016365721361286
373.2533772786458 precursor 373.253369490909 0.020864478328578642
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
129.1223907470703 23892.565499999997 2
155.13800430297852 41789.39558333334 4
173.11203384399414 8420325.875 998
181.11725362141928 204214.82666666666 24
199.12777455647787 6073307.083333333 720
293.20606740315753 579962.8858333334 68
311.2165298461914 319075.82083333336 37
329.22703043619794 349144.5316666667 41
355.24267832438153 24004.69058333333 2
373.2533772786458 346277.91333333333 41
//
