MassBank Record: IA000021



 EPA-[d5]; 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: IA000021
RECORD_TITLE: EPA-[d5]; 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_0001335.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: EPA-[d5] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H30O2 CH$EXACT_MASS: 302.22458 CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- CH$LINK: CHEBI CHEBI:28364 CH$LINK: LIPIDMAPS LMFA01030759 CH$LINK: INCHIKEY JAZBEHYOTPTENJ-JLNKQSITSA-N CH$LINK: PUBCHEM CID:446284 CH$LINK: COMPTOX DTXSID9041023
AC$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 306.2487 MS$FOCUSED_ION: PRECURSOR_M/Z 306.2487 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0a4i-9022000000-b65d4ba7f36b51a94e21 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01349290211996 59.013 59.0134 1.5742546600811875 208.2119903564453 208.212 208.2118 0.9142442709857536 262.2587890625 262.259 262.2586 0.7209010495698776 306.2485707600911 precursor 306.248687574909 -0.38143777461497996 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 59.01349290211996 732590.9891666666 999 208.2119903564453 59388.381499999996 80 262.2587890625 139569.0725 190 306.2485707600911 216855.4733333333 295 //

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