ACCESSION: MSBNK-ISAS_Dortmund-IA000029
RECORD_TITLE: 12-HEPE; 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_0001281.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
CH$LINK: CHEBI CHEBI:88345
CH$LINK: LIPIDMAPS LMFA03070008
CH$LINK: INCHIKEY MCRJLMXYVFDXLS-UOLHMMFFSA-N
CH$LINK: PUBCHEM CID:5283191

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$FOCUSED_ION: BASE_PEAK 317.2122
MS$FOCUSED_ION: PRECURSOR_M/Z 317.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a6r-1951000000-2c66b1c24df69d20378b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01345478404652 59.013 59.0133 2.6228671590795405
  107.08662483908914 107.087 107.0866 0.23195328948060334
  135.11791714754972 135.118 135.1179 0.1269080538124924
  163.11282348632812 163.113 163.1127 0.7570613945781887
  179.1076521439986 179.108 179.1077 -0.2671912006830991
  208.11042369495738 208.110 208.1104 0.11385763223685266
  255.21167685768822 255.212 255.2117 -0.09067888265828539
  273.22235107421875 273.222 273.2224 -0.1790694366320981
  299.201396595348 299.201 299.2014 -0.01137913113675083
  317.2118280584162 precursor 317.212218484909 -1.230805341166391
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01345478404652 219576.07545454547 307
  107.08662483908914 86390.58654545456 122
  135.11791714754972 236356.59090909085 333
  163.11282348632812 140793.22454545458 197
  179.1076521439986 709886.0927272727 999
  208.11042369495738 104139.50145454546 147
  255.21167685768822 364334.4990909091 512
  273.22235107421875 61728.972454545445 86
  299.201396595348 158198.54545454544 222
  317.2118280584162 258330.9327272727 362
//