ACCESSION: MSBNK-ISAS_Dortmund-IA000169
RECORD_TITLE: TXB1; LC-ESI-QFT; MS2; CE: 20.0; 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_0001325.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: TXB1
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₆O₆
CH$EXACT_MASS: 372.25119
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(O)=O
CH$IUPAC: InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1
CH$LINK: CHEBI CHEBI:73994
CH$LINK: INCHIKEY JSDWWNLTJCCSAV-VZBVYBAISA-N
CH$LINK: PUBCHEM CID:71668258

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 371.2439
MS$FOCUSED_ION: PRECURSOR_M/Z 371.2439
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dj-0900000000-79216e99d5285c0c936c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  127.11320495605469 127.113 127.1128 3.185800758811025
  171.1026397705078 171.103 171.1025 0.8168817394278756
  193.12359771728515 193.123 193.1233 1.541591745562761
  197.11827697753907 197.118 197.1182 0.3905146204706765
  291.1965835571289 291.197 291.1966 -0.05646656273871281
  309.2070602416992 309.207 309.2072 -0.45198915413846397
  327.21758728027345 327.218 327.2176 -0.038872379013098694
  371.24388275146487 precursor 371.243912584909 -0.08036076329045697
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  127.11320495605469 11954.129 0
  171.1026397705078 53225741 999
  193.12359771728515 126467.0498 2
  197.11827697753907 31900770.6 598
  291.1965835571289 3706473.1650000005 69
  309.2070602416992 2238916.805 42
  327.21758728027345 3360251.595 63
  371.24388275146487 2487304.8400000003 46
//