ACCESSION: MSBNK-ISAS_Dortmund-IA000455
RECORD_TITLE: TXB3; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-014i-0900000000-c441aa40a8464c38187c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03418423265549 69.034 69.0342 -0.22839903282871232
  125.09710381889933 125.097 125.0971 0.03052748089363508
  151.11274632249908 151.113 151.1126 0.9683011151380585
  169.08721475790554 169.087 169.0869 1.8615156203125198
  177.09198302675784 177.092 177.0919 0.46883430490495825
  195.10261749542107 195.102 195.1024 1.1147757336410984
  287.16487157172827 287.165 287.1652 -1.143691059114591
  367.21213034791685 precursor 367.212612444909 -1.3128552119164512
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.03418423265549 126.72119666666667 9
  125.09710381889933 849.61187 67
  151.11274632249908 362.20511999999997 27
  169.08721475790554 12257.592714285713 999
  177.09198302675784 800.251696 61
  195.10261749542107 4966.801200000001 405
  287.16487157172827 346.7797775 29
  367.21213034791685 48.01541 3
//