MassBank Record: IA000043



 TXB2-[d4]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000043
RECORD_TITLE: TXB2-[d4]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1-
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$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 //

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