ACCESSION: MSBNK-ISAS_Dortmund-IA000170
RECORD_TITLE: TXB1; 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_0001325.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-00di-0900000000-34bcae34ad3032439f5d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01359939575195 59.013 59.0134 3.3788216228167345
  127.11283954821135 127.113 127.1128 0.31112689953945055
  171.10262499357523 171.103 171.1025 0.730518696422721
  193.12340103952508 193.123 193.1233 0.5231866122929113
  197.1182732833059 197.118 197.1182 0.37177341270068187
  291.19654284025495 291.197 291.1966 -0.1962926251722696
  309.2070521304482 309.207 309.2072 -0.47822156731629595
  327.2175084164268 327.218 327.2176 -0.279885841089373
  371.2438018798828 precursor 371.243912584909 -0.2982002464166712
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01359939575195 11807.516 0
  127.11283954821135 87052.67084210525 1
  171.10262499357523 58573526.526315786 999
  193.12340103952508 1660018.4157894736 28
  197.1182732833059 28339596.315789472 483
  291.19654284025495 4699444.1736842105 80
  309.2070521304482 334812.2836842106 5
  327.2175084164268 53306.337947368425 0
  371.2438018798828 23289.906899999998 0
//