MassBank Record: IA000049



 5,12-DiHETE; 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: IA000049
RECORD_TITLE: 5,12-DiHETE; 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_0001299.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5,12-DiHETE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O4 CH$EXACT_MASS: 336.23006 CH$SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 CH$LINK: CHEBI CHEBI:15647 CH$LINK: LIPIDMAPS LMFA03020001 CH$LINK: INCHIKEY VNYSSYRCGWBHLG-AMOLWHMGSA-N CH$LINK: PUBCHEM CID:5280492
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$FOCUSED_ION: BASE_PEAK 335.2225 MS$FOCUSED_ION: PRECURSOR_M/Z 335.2225 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-000i-0209000000-eb77f01c472fa3dba3ef PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01345570882162 59.014 59.0135 -0.7505262081714905 71.01359748840332 71.014 71.0136 -0.03536782639400508 123.08152325948079 123.082 123.0815 0.18897625385467243 129.05571365356445 129.056 129.0557 0.10579590402816698 151.1127675374349 151.113 151.1128 -0.21482339746912646 181.08693822224936 181.087 181.0869 0.21107131070646312 195.10252380371094 195.103 195.1025 0.12200618108664973 273.2223205566406 273.222 273.2223 0.07523778478780174 317.2118504842122 317.212 317.2119 -0.1560968796397764 335.2224527994792 precursor 335.222783184909 -0.985569735785158 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01345570882162 384584.1566666667 48 71.01359748840332 260708.92583333328 32 123.08152325948079 95199.06816666666 11 129.05571365356445 413170.4733333333 51 151.1127675374349 106889.83591666668 13 181.08693822224936 169811.95416666663 21 195.10252380371094 2058418.866666667 258 273.2223205566406 188819.33 23 317.2118504842122 1332497.7666666666 167 335.2224527994792 7948846.708333333 999 //

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