MassBank Record: IA000090



 15-HETE-[d8]; 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: IA000090
RECORD_TITLE: 15-HETE-[d8]; 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_0001329.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 15-HETE-[d8] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ CH$LINK: CHEBI CHEBI:64017 CH$LINK: LIPIDMAPS LMFA03060087 CH$LINK: INCHIKEY JSFATNQSLKRBCI-USWFWKISSA-N CH$LINK: PUBCHEM CID:9966861
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$FOCUSED_ION: BASE_PEAK 327.2781 MS$FOCUSED_ION: PRECURSOR_M/Z 327.2781 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0a4i-9553000000-9bc6d5bde3889bf5e43d PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.013487729159266 59.013 59.0134 1.4865972689469509 114.10349065607244 114.103 114.1034 0.7945080729380958 182.19307500665838 182.193 182.193 0.41168792636726437 210.2245067249645 210.224 210.2243 0.9833542767850176 226.18291265314275 226.183 226.1829 0.05594208388997326 265.27751020951706 265.278 265.2775 0.03848617794749141 283.2880498712713 283.288 283.288 0.17604441873960155 309.267314564098 309.267 309.2673 0.047092266249678216 327.2777848677202 precursor 327.278082506909 -0.9094381956935788 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 59.013487729159266 457474.6290909091 999 114.10349065607244 104746.04281818181 228 182.19307500665838 149680.0427272727 327 210.2245067249645 39919.278 87 226.18291265314275 92831.33445454545 203 265.27751020951706 134910.32181818184 294 283.2880498712713 22925.563727272725 49 309.267314564098 132226.39945454543 288 327.2777848677202 60058.03590909091 131 //

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)