MassBank Record: IA000084



 18-HEPE; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000084
RECORD_TITLE: 18-HEPE; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1-
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$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 //

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