ACCESSION: MSBNK-ISAS_Dortmund-IA000045
RECORD_TITLE: TXB2-[d4]; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-00di-0900000000-75889374c4678ba9ce9f
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  129.12236300381747 129.122 129.1223 0.48793908934364155
  155.1380018754439 155.138 155.1379 0.6566766978935227
  173.11204251376066 173.112 173.1119 0.8232464704157159
  181.1172305020419 181.117 181.1172 0.16841052040638244
  199.12779097123578 199.128 199.1277 0.45684872466808474
  293.20603249289775 293.206 293.2059 0.45187664280198214
  311.21642150878904 311.217 311.2166 -0.5735272828171871
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  129.12236300381747 892131.3572727273 147
  155.1380018754439 458145.6309090909 75
  173.11204251376066 6030523.363636363 999
  181.1172305020419 435714.9018181818 72
  199.12779097123578 1402291.1090909091 232
  293.20603249289775 170010.54727272727 28
  311.21642150878904 4591.94603 0
//