ACCESSION: MSBNK-ISAS_Dortmund-IA000049
RECORD_TITLE: 5,12-DiHETE; 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_0001299.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5,12-DiHETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.23006
CH$SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
CH$LINK: CHEBI CHEBI:15647
CH$LINK: LIPIDMAPS LMFA03020001
CH$LINK: INCHIKEY VNYSSYRCGWBHLG-AMOLWHMGSA-N
CH$LINK: PUBCHEM CID:5280492

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$FOCUSED_ION: BASE_PEAK 335.2225
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2225
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0209000000-eb77f01c472fa3dba3ef
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01345570882162 59.014 59.0135 -0.7505262081714905
  71.01359748840332 71.014 71.0136 -0.03536782639400508
  123.08152325948079 123.082 123.0815 0.18897625385467243
  129.05571365356445 129.056 129.0557 0.10579590402816698
  151.1127675374349 151.113 151.1128 -0.21482339746912646
  181.08693822224936 181.087 181.0869 0.21107131070646312
  195.10252380371094 195.103 195.1025 0.12200618108664973
  273.2223205566406 273.222 273.2223 0.07523778478780174
  317.2118504842122 317.212 317.2119 -0.1560968796397764
  335.2224527994792 precursor 335.222783184909 -0.985569735785158
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01345570882162 384584.1566666667 48
  71.01359748840332 260708.92583333328 32
  123.08152325948079 95199.06816666666 11
  129.05571365356445 413170.4733333333 51
  151.1127675374349 106889.83591666668 13
  181.08693822224936 169811.95416666663 21
  195.10252380371094 2058418.866666667 258
  273.2223205566406 188819.33 23
  317.2118504842122 1332497.7666666666 167
  335.2224527994792 7948846.708333333 999
//