ACCESSION: MSBNK-ISAS_Dortmund-IA000427
RECORD_TITLE: 5,6-DiHETE; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-014i-1917000000-aa7ea66ccb1292e4771d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348900088861 59.013 59.0134 1.508147109207757
  69.03399403436697 69.034 69.0342 -2.9835303810123346
  115.03974024266995 115.040 115.04 -2.2579740095703116
  145.05030048286386 145.051 145.0505 -1.3755011951434593
  163.14903935936127 163.149 163.1492 -0.9846241278588386
  189.16412776270357 189.165 189.1648 -3.5537124054889464
  219.1751636056831 219.175 219.1753 -0.6223069701428102
  273.22237141890815 273.222 273.2224 -0.10460742541761821
  317.2120344274603 317.212 317.2119 0.4237781126100312
  335.22219271892436 precursor 335.222783184909 -1.7614136456948928
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01348900088861 2421.2078 160
  69.03399403436697 1070.5455749999999 76
  115.03974024266995 14444.64625 999
  145.05030048286386 3730.2707528571423 282
  163.14903935936127 992.1396850000001 74
  189.16412776270357 2038.3665 131
  219.1751636056831 2027.915766666667 141
  273.22237141890815 1565.810525 121
  317.2120344274603 10421.793285714286 807
  335.22219271892436 7937.351914285714 605
//