ACCESSION: MSBNK-ISAS_Dortmund-IA000082
RECORD_TITLE: 18-HEPE; 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_0000131.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-066r-0093000000-a7b83ad9c846ec769d4a
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01352273850214 59.014 59.0135 0.3853101771395581
  71.05007898239862 71.050 71.0501 -0.29581381837556286
  161.13375636509485 161.134 161.1337 0.3498032681026904
  201.16510736374627 201.165 201.1651 0.03660548616236278
  215.18062555222284 215.181 215.1806 0.1187477999594037
  255.2119859967913 255.212 255.212 -0.05486892737975959
  259.17040289015995 259.170 259.1704 0.01115158211696527
  273.2226126534598 273.222 273.2224 0.778316345322195
  299.2017444428943 299.202 299.2018 -0.1856843964384693
  317.212166922433 precursor 317.212218484909 -0.16254883307525145
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01352273850214 1680470.8380952382 42
  71.05007898239862 4868294.104761905 122
  161.13375636509485 5438325.18095238 137
  201.16510736374627 4103127.8571428577 103
  215.18062555222284 23896686.38095238 602
  255.2119859967913 25222042.095238097 635
  259.17040289015995 22231702.095238097 560
  273.2226126534598 8619441.714285715 217
  299.2017444428943 21214821.42857143 535
  317.212166922433 39639486.666666664 999
//