MassBank Record: IA000028

Home Search Record Index Data Privacy Imprint


12-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
metabolomics-usi visualisation

ACCESSION: IA000028
RECORD_TITLE: 12-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_0001281.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-HEPE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 CH$LINK: CHEBI CHEBI:88345 CH$LINK: LIPIDMAPS LMFA03070008 CH$LINK: INCHIKEY MCRJLMXYVFDXLS-UOLHMMFFSA-N CH$LINK: PUBCHEM CID:5283191
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: splash10-016r-0659000000-45aa37ca622474a7f917 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01345666249593 59.013 59.0133 2.6546981092399826 107.08661142985027 107.087 107.0866 0.10673464519545413 135.1179110209147 135.118 135.1179 0.081565171763797 163.1128412882487 163.113 163.1127 0.8662001714662955 179.10764185587564 179.108 179.1077 -0.3246321869081681 208.11036809285483 208.110 208.1104 -0.1533183597782283 255.21164067586264 255.212 255.2117 -0.23245069633304616 273.2222951253255 273.222 273.2224 -0.38384361777232184 299.2013473510742 299.201 299.2014 -0.17596483759605766 317.2117691040039 precursor 317.212218484909 -1.4166569851179196 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01345666249593 48892.78125 15 107.08661142985027 93465.10866666667 29 135.1179110209147 272515.0066666667 84 163.1128412882487 138442.9075833333 43 179.10764185587564 1874440.2666666666 583 208.11036809285483 455431.25083333324 141 255.21164067586264 780209.7283333334 243 273.2222951253255 123361.34125000001 38 299.2013473510742 710506.835 221 317.2117691040039 3206083.3249999997 999 //