ACCESSION: MSBNK-ISAS_Dortmund-IA000428
RECORD_TITLE: 5,6-DiHETE; 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_1min0116.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5,6-DiHETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.23006
CH$SMILES: C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1
CH$LINK: CHEBI CHEBI:138295
CH$LINK: LIPIDMAPS LMFA03060017
CH$LINK: INCHIKEY UVZBUUTTYHTDRR-NSEFZGNTSA-N
CH$LINK: PUBCHEM CID:5283160

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$FOCUSED_ION: BASE_PEAK 335.222808837891
MS$FOCUSED_ION: PRECURSOR_M/Z 335.222808837891
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-5910000000-886d79a614f8fe0ea07f
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.0133806407066 59.013 59.0134 -0.3280491108257349
  69.034275439721 69.034 69.0342 1.0927876473060854
  115.03967984508823 115.040 115.04 -2.7829877588155543
  145.05035267600513 145.051 145.0505 -1.015673816081331
  163.14919232759559 163.149 163.1492 -0.047026920409822925
  189.16507735402058 189.165 189.1648 1.4662031231550565
  219.1759166847588 219.175 219.1753 2.8136599279037466
  273.22262002508523 273.222 273.2224 0.8052966567858277
  317.2122776130183 317.212 317.2119 1.190412523170383
  335.2216080293081 precursor 335.222783184909 -3.5055958601087918
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0133806407066 6713.1455 526
  69.034275439721 3859.3212249999997 291
  115.03967984508823 13616.65342857143 999
  145.05035267600513 1270.172635 89
  163.14919232759559 2468.21405 194
  189.16507735402058 1616.39326 124
  219.1759166847588 1595.1354 113
  273.22262002508523 730.3232899999999 55
  317.2122776130183 621.82715 48
  335.2216080293081 351.81885 20
//