ACCESSION: MSBNK-ISAS_Dortmund-IA000482
RECORD_TITLE: TXB2-[d4]; 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_1min0071.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: TXB2-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₄O₆
CH$EXACT_MASS: 370.23554
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
CH$LINK: CHEBI CHEBI:28728
CH$LINK: LIPIDMAPS LMFA03030002
CH$LINK: INCHIKEY XNRNNGPBEPRNAR-JQBLCGNGSA-N
CH$LINK: PUBCHEM CID:5283137

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$FOCUSED_ION: BASE_PEAK 373.253387451172
MS$FOCUSED_ION: PRECURSOR_M/Z 373.253387451172
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-727f15eb2710d9e7d406
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  129.12210973322058 129.122 129.1223 -1.4735392680848538
  155.1377190797102 155.138 155.1379 -1.1661901431392208
  173.112168927034 173.112 173.1119 1.5534866984408549
  181.11722999490186 181.117 181.1172 0.1656104548071266
  199.12798590542744 199.128 199.1277 1.4357893321721262
  293.2062246650652 293.206 293.2059 1.1072937659579094
  311.2171179273124 311.217 311.2166 1.6642020779051294
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  129.12210973322058 1271.1220700000001 45
  155.1377190797102 1172.6394333333333 41
  173.112168927034 27119.41742857142 998
  181.11722999490186 1784.9336185714285 65
  199.12798590542744 11609.562357142857 427
  293.2062246650652 1767.4422166666664 63
  311.2171179273124 394.733802 14
//