ACCESSION: MSBNK-ISAS_Dortmund-IA000355
RECORD_TITLE: 18-HEPE; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [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 STD_neg_MSMS_1min0199.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 317.212188720703
MS$FOCUSED_ION: PRECURSOR_M/Z 317.212188720703
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0096000000-b044f92caffe0fd541a0
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013549834498775 59.014 59.0135 0.844459297867684
  71.0498788229921 71.050 71.0501 -3.112972506744876
  161.1332695136753 161.134 161.1337 -2.671609506373243
  201.16481297451773 201.165 201.1651 -1.4268154976451435
  215.18043565527645 215.181 215.1806 -0.7637525109731603
  255.2117722613338 255.212 255.212 -0.89235093244721
  259.1701146685692 259.170 259.1704 -1.100941429874694
  273.2225916191991 273.222 273.2224 0.7013304878999811
  299.2016813274922 299.202 299.2018 -0.3966303270081764
  317.2119499377493 precursor 317.212218484909 -0.8465851692759941
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013549834498775 1011.46204 81
  71.0498788229921 250.78009 19
  161.1332695136753 712.47325 59
  201.16481297451773 466.88322 39
  215.18043565527645 2709.3335666666667 213
  255.2117722613338 3314.7373999999995 264
  259.1701146685692 4170.9895400000005 339
  273.2225916191991 1549.96986 125
  299.2016813274922 4788.733428571429 384
  317.2119499377493 12516.421333333334 999
//