ACCESSION: MSBNK-ISAS_Dortmund-IA000171
RECORD_TITLE: TXB1; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-00di-0900000000-96ee5242c8fc9eb08c97
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01353374280428 59.013 59.0134 2.2663124693565164
  127.11286765650699 127.113 127.1128 0.5322556579449563
  171.10262740285773 171.103 171.1025 0.7445996273474745
  193.12335847553453 193.123 193.1233 0.30278860468449126
  197.11828532971833 197.118 197.1182 0.43288604673327324
  291.19656532689146 291.197 291.1966 -0.1190711311261239
  309.2073737250434 309.207 309.2072 0.5618402268850949
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01353374280428 28685.0092631579 0
  127.11286765650699 598449.2415789473 10
  171.10262740285773 57657297.89473684 998
  193.12335847553453 4350972.331578948 75
  197.11828532971833 22130274.210526317 383
  291.19656532689146 1747360.1473684213 30
  309.2073737250434 18813.740111111114 0
//