ACCESSION: MSBNK-ISAS_Dortmund-IA000083
RECORD_TITLE: 18-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_0000131.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-0avi-3191000000-321acf2a2032163a085e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01352024078369 59.014 59.0135 0.34298565058663966
  71.05007476806641 71.050 71.0501 -0.3551287555433066
  161.13375701904297 161.134 161.1337 0.35386168730785095
  201.16511154174805 201.165 201.1651 0.05737450507823386
  215.18066024780273 215.181 215.1806 0.27998714910199884
  255.2120147705078 255.212 255.212 0.057875444036385185
  259.17045440673826 259.170 259.1704 0.20992651286141722
  273.2226226806641 273.222 273.2224 0.8150161336304427
  299.2017761230469 299.202 299.2018 -0.07980217069730765
  317.2122207641602 precursor 317.212218484909 0.0071852565436740625
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01352024078369 5881698.925 617
  71.05007476806641 7127875.575 747
  161.13375701904297 4331762.505 454
  201.16511154174805 3129037.045 327
  215.18066024780273 9524174.65 999
  255.2120147705078 8869141.675 931
  259.17045440673826 4405586.404999999 462
  273.2226226806641 2508433.445 263
  299.2017761230469 3818330.335 400
  317.2122207641602 4377987.425 459
//