ACCESSION: MSBNK-ISAS_Dortmund-IA000456
RECORD_TITLE: TXB3; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [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 STD_neg_MSMS_1min0072.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 367.212585449219
MS$FOCUSED_ION: PRECURSOR_M/Z 367.212585449219
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-271b5fe77ab73498cb5e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  125.09744434524917 125.097 125.0971 2.7526237552396973
  151.11302286105018 151.113 151.1126 2.798317613392097
  169.08739150425117 169.087 169.0869 2.9068144909287623
  177.09130687970384 177.092 177.0919 -3.349223178363415
  195.10218717189082 195.102 195.1024 -1.0908533630518054
  367.2139772809485 precursor 367.212612444909 3.7167460845433515
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  125.09744434524917 1637.3462250000002 250
  151.11302286105018 746.0167520000001 115
  169.08739150425117 6283.705842857143 999
  177.09130687970384 683.3909150000001 93
  195.10218717189082 1147.3573800000001 226
  367.2139772809485 17.36111 3
//