MassBank Record: IA000002



 5-OxoETE-[d7]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000002
RECORD_TITLE: 5-OxoETE-[d7]; LC-ESI-QFT; MS2; CE: 30.0; 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_0000147.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5-OxoETE-[d7] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(O)=O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ CH$LINK: CHEBI CHEBI:52449 CH$LINK: LIPIDMAPS LMFA03060011 CH$LINK: INCHIKEY MEASLHGILYBXFO-XTDASVJISA-N CH$LINK: PUBCHEM CID:5283159
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$FOCUSED_ION: BASE_PEAK 324.2558 MS$FOCUSED_ION: PRECURSOR_M/Z 324.2558 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-05fr-9254000000-f67539ba1d9324120edd PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01351451873779 59.014 59.0135 0.2460240079381355 71.01369018554688 71.014 71.0137 -0.1382050664174022 131.06846389770507 131.068 131.0684 0.487514191683253 167.1745376586914 167.175 167.1745 0.22526576368692353 210.22454681396485 210.225 210.2245 0.22268558059413107 252.23501739501953 252.235 252.235 0.06896354398718489 280.2662322998047 280.266 280.2662 0.11524687836530609 324.2559158325195 precursor 324.256155692909 -0.7397250144173666 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 59.01351451873779 1.126245505E7 999 71.01369018554688 4854281.225 430 131.06846389770507 2222156.425 197 167.1745376586914 1871978.2599999998 165 210.22454681396485 4855810.3 430 252.23501739501953 1298455.63 115 280.2662322998047 3665846.9899999998 325 324.2559158325195 8120687.375 719 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)