MassBank Record: IA000038



 LTB4-[d4]; 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: IA000038
RECORD_TITLE: LTB4-[d4]; 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_0001331.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE AC$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: splash10-0592-7901000000-29b6304c24ac229176bc PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01350080049955 59.013 59.0133 3.4026312636016147 71.01365720308743 71.014 71.0135 2.2137070760700106 130.0620621901292 130.062 130.0619 1.2470226038388412 153.1255117563101 153.125 153.1253 1.382895642236749 197.11522263746994 197.115 197.1151 0.6221617214485773 277.2473895733173 277.247 277.2472 0.6837699976301143 321.23707463191107 321.237 321.237 0.23232663433695427 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.01350080049955 1774357.1384615388 757 71.01365720308743 1033617.6992307692 441 130.0620621901292 487662.63538461545 208 153.1255117563101 466146.01615384617 198 197.11522263746994 2339363.161538461 999 277.2473895733173 170211.67769230765 72 321.23707463191107 507513.46692307695 216 //

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