ACCESSION: MSBNK-ISAS_Dortmund-IA000058
RECORD_TITLE: 5,6-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_0001301.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5,6-DiHETE
CH$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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$SPLASH: splash10-014i-1927000000-44a495f68a6d966e298f
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013458945534445 59.013 59.0134 0.9988499976078448
  69.03431285511364 69.034 69.0342 1.6347710792318848
  115.04000022194602 115.040 115.04 0.0019292943017602253
  145.05054959383878 145.051 145.0505 0.3419073962438175
  163.14920043945312 163.149 163.1492 0.002693565873759687
  189.16479353471235 189.165 189.1648 -0.034178069365282414
  219.1753068403764 219.175 219.1753 0.031209613617723363
  273.2222539728338 273.222 273.2224 -0.5344626435696764
  317.21181696111506 317.212 317.2119 -0.2617773323049039
  335.22250921075994 precursor 335.222783184909 -0.817289763163492
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013458945534445 179369.18136363634 88
  69.03431285511364 183016.3872727273 90
  115.04000022194602 2015874.7454545454 999
  145.05054959383878 568406.4154545455 281
  163.14920043945312 165034.3363636364 81
  189.16479353471235 203321.55454545456 100
  219.1753068403764 384137.56545454543 190
  273.2222539728338 333649.68363636365 165
  317.21181696111506 1494845.0272727273 739
  335.22250921075994 840880.581818182 416
//