MassBank Record: IA000082



 18-HEPE; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000082
RECORD_TITLE: 18-HEPE; LC-ESI-QFT; MS2; CE: 20.0; 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 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$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$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 2.389668638095238E7 602 255.2119859967913 2.5222042095238097E7 635 259.17040289015995 2.2231702095238097E7 560 273.2226126534598 8619441.714285715 217 299.2017444428943 2.121482142857143E7 535 317.212166922433 3.9639486666666664E7 999 //

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