ACCESSION: MSBNK-ISAS_Dortmund-IA000116
RECORD_TITLE: TXB3; 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_0001323.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-014i-0900000000-8e3da8c3d704c7e1f8e2
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03434059836648 69.034 69.0342 2.036648016183556
  125.09721513227983 125.097 125.0971 0.9203433159683466
  151.11284013227984 151.113 151.1126 1.5890950181737251
  169.08703197132456 169.087 169.0869 0.7804940806157987
  177.0920978892933 177.092 177.0919 1.1174384221651186
  195.1026181307706 195.102 195.1024 1.1180322261943914
  287.1653331409801 287.165 287.1652 0.4636389788405191
  323.1859436035156 323.186 323.186 -0.17450163173413105
  367.21331787109375 precursor 367.212612444909 1.9210292916381997
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.03434059836648 39865.04327272728 9
  125.09721513227983 179541.4027272727 41
  151.11284013227984 156375.68636363634 36
  169.08703197132456 4283250.863636363 999
  177.0920978892933 270927.47363636363 63
  195.1026181307706 1816732.8727272728 423
  287.1653331409801 69021.53672727272 16
  323.1859436035156 2743.2524 0
  367.21331787109375 2911.84715 0
//