ACCESSION: MSBNK-ISAS_Dortmund-IA000084
RECORD_TITLE: 18-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_0000131.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 18-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+
CH$LINK: CHEBI CHEBI:72802
CH$LINK: LIPIDMAPS LMFA03070033
CH$LINK: INCHIKEY LRWYBGFSVUBWMO-UXNZXXPISA-N
CH$LINK: PUBCHEM CID:16061132

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$SPLASH: splash10-0ab9-9020000000-e0327d8d171c3b49a7cf
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01351776123047 59.014 59.0135 0.3009689387722878
  71.05007705688476 71.050 71.0501 -0.3229146086332389
  161.1337417602539 161.134 161.1337 0.2591652391874391
  201.16513748168944 201.165 201.1651 0.18632302252112032
  215.18068161010743 215.181 215.1806 0.3792633138096908
  255.21206588745116 255.212 255.212 0.25816752810521826
  259.1704330444336 259.170 259.1704 0.12750080109996603
  273.2226318359375 273.222 273.2224 0.8485246359988429
  299.20176696777344 299.202 299.2018 -0.11040116253993695
  317.2122573852539 precursor 317.212218484909 0.1226319247865059
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01351776123047 8438924.85 999
  71.05007705688476 5694053.525 674
  161.1337417602539 1525052.9049999998 180
  201.16513748168944 832273.187 98
  215.18068161010743 1439944.3599999999 170
  255.21206588745116 1213415.7975 143
  259.1704330444336 399764.262 47
  273.2226318359375 294202.94499999995 34
  299.20176696777344 289860.603 34
  317.2122573852539 369641.70200000005 43
//