MassBank Record: IA000037



 LTB4-[d4]; 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: IA000037
RECORD_TITLE: LTB4-[d4]; 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_0001331.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: LTB4-[d4] CH$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$FOCUSED_ION: BASE_PEAK 339.2463 MS$FOCUSED_ION: PRECURSOR_M/Z 339.2463 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-000i-0309000000-9775fc5180ad348f99b0 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01348348764273 59.013 59.0133 3.1092591454364986 71.01366131122296 71.014 71.0135 2.2715571400272427 130.06207275390625 130.062 130.0619 1.3282437534858111 153.1255387526292 153.125 153.1253 1.559197788979168 197.11522146371695 197.115 197.1151 0.6162070634603882 277.2474318284255 277.247 277.2472 0.8361795013981485 321.237058199369 321.237 321.237 0.18117268237218156 339.2472839355469 precursor 339.247890160909 -1.786968702495885 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 59.01348348764273 472114.3146153846 73 71.01366131122296 361172.38461538457 56 130.06207275390625 192122.80846153846 29 153.1255387526292 157978.35384615388 24 197.11522146371695 2953695.4153846153 458 277.2474318284255 129929.35653846154 20 321.237058199369 1186447.1307692307 184 339.2472839355469 6439737.307692308 999 //

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