ACCESSION: MSBNK-ISAS_Dortmund-IA000044
RECORD_TITLE: TXB2-[d4]; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-00di-0900000000-a3dfa8f99ebc3e02707e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  129.12236913045248 129.122 129.1223 0.5353873999946092
  155.13800175984701 155.138 155.1379 0.6559315744463371
  173.11202112833658 173.112 173.1119 0.6997112075893739
  181.11722946166992 181.117 181.1172 0.16266632834989037
  199.12777837117514 199.128 199.1277 0.39357244183427403
  293.2060317993164 293.206 293.2059 0.44951113337320625
  311.21649678548175 311.217 311.2166 -0.3316484990108819
  329.2277526855469 329.227 329.2271 1.9824781947410006
  373.2530822753906 precursor 373.253369490909 -0.7694920979849769
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  129.12236913045248 275465.1325 33
  155.13800175984701 276263.9333333333 33
  173.11202112833658 8242277.458333333 999
  181.11722946166992 522644.7 63
  199.12777837117514 3812459.8166666664 461
  293.2060317993164 545386.1125 66
  311.21649678548175 70987.73058333334 8
  329.2277526855469 3290.053066666667 0
  373.2530822753906 3206.6245 0
//