ACCESSION: MSBNK-ISAS_Dortmund-IA000117
RECORD_TITLE: TXB3; 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_0001323.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$FOCUSED_ION: BASE_PEAK 367.2126
MS$FOCUSED_ION: PRECURSOR_M/Z 367.2126
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-a8a65f0d5789c3e66db4
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03435238924894 69.034 69.0342 2.207445714388017
  125.09719917990945 125.097 125.0971 0.792823410362839
  151.11284429376775 151.113 151.1126 1.6166340051684323
  169.087045842951 169.087 169.0869 0.8625325260568978
  177.0921062122692 177.092 177.0919 1.16443648278942
  195.10264032537287 195.102 195.1024 1.2317909614673932
  287.16534701260656 287.165 287.1652 0.5119443668905146
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  69.03435238924894 135972.47545454546 48
  125.09719917990945 482521.7199999999 172
  151.11284429376775 226763.75454545458 81
  169.087045842951 2788423.1727272724 999
  177.0921062122692 200625.52636363637 71
  195.10264032537287 594949.2400000001 212
  287.16534701260656 8863.635636363637 3
//