ACCESSION: MSBNK-ISAS_Dortmund-IA000050
RECORD_TITLE: 5,12-DiHETE; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-05bk-5903000000-ff9037a77b7de86e5af3
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01345411936442 59.014 59.0135 -0.7774599977960749
  71.01359685262044 71.014 71.0136 -0.04432079987519976
  123.08152898152669 123.082 123.0815 0.23546614793654094
  129.05572001139322 129.056 129.0557 0.1550601269647879
  151.11275990804037 151.113 151.1128 -0.26531147347096085
  181.08695220947266 181.087 181.0869 0.2883117036188807
  195.10253143310547 195.103 195.1025 0.1611107262936563
  273.22229258219403 273.222 273.2223 -0.027149343256224426
  317.21187082926434 317.212 317.2119 -0.09195977733266453
  335.22252400716144 precursor 335.222783184909 -0.7731507539512519
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01345411936442 1487438.875 820
  71.01359685262044 803184.3075000001 442
  123.08152898152669 369936.605 204
  129.05572001139322 1055361.6466666667 581
  151.11275990804037 358239.5466666667 197
  181.08695220947266 231201.9558333334 127
  195.10253143310547 1810661.7750000004 999
  273.22229258219403 223267.01833333334 123
  317.21187082926434 638831.6333333334 352
  335.22252400716144 976928.0575000001 538
//