ACCESSION: MSBNK-ISAS_Dortmund-IA000030
RECORD_TITLE: 12-HEPE; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-0a4i-9820000000-0239315c5cbfd13d79b6
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01345513083718 59.013 59.0133 2.6287436421860835
  107.08661304820667 107.087 107.0866 0.1218472401953859
  135.11792685768822 135.118 135.1179 0.19877224422929274
  163.1128359707919 163.113 163.1127 0.8336002770711467
  179.10767850008878 179.108 179.1077 -0.1200390112525853
  208.11033630371094 208.110 208.1104 -0.3060697065643973
  255.2116935036399 255.212 255.2117 -0.025454789466063197
  273.2223066850142 273.222 273.2224 -0.3415349026607053
  299.2014853737571 299.201 299.2014 0.28533876219833754
  317.21203058416194 precursor 317.212218484909 -0.592350281944669
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01345513083718 394713.94090909086 999
  107.08661304820667 65589.7479090909 165
  135.11792685768822 90576.69490909089 229
  163.1128359707919 70952.35563636363 179
  179.10767850008878 132765.85381818181 335
  208.11033630371094 5607.844172727273 14
  255.2116935036399 71578.41563636366 180
  273.2223066850142 6976.758809090909 17
  299.2014853737571 15017.136999999999 37
  317.21203058416194 11309.404909090908 28
//