MassBank Record: IA000147



 tetranor-12-HETE; 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: IA000147
RECORD_TITLE: tetranor-12-HETE; 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_0001351.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: tetranor-12-HETE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C16H26O3 CH$EXACT_MASS: 266.18819 CH$SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C/CCC(O)=O CH$IUPAC: InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1 CH$LINK: CHEBI CHEBI:72605 CH$LINK: LIPIDMAPS LMFA01050143 CH$LINK: INCHIKEY KBOVKDIBOBQLRS-QCNAHCIUSA-N CH$LINK: PUBCHEM CID:5282970
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$FOCUSED_ION: BASE_PEAK 265.1809 MS$FOCUSED_ION: PRECURSOR_M/Z 265.1809 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0a4i-0900000000-bf9572c7425c8846795b PK$ANNOTATION: m/z annotation exact_mass error(ppm) 91.05536859685725 91.055 91.0553 0.7533538107254478 109.06589646772905 109.066 109.0657 1.8013704495688605 139.1128623268821 139.113 139.1127 1.1668732050537907 165.12849148837003 165.128 165.1284 0.5540438230445376 203.18050176447088 203.180 203.1804 0.5008577150601322 221.19080352783203 221.191 221.1909 -0.43614890109824334 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 91.05536859685725 42310.23172727272 37 109.06589646772905 1110977.6145454545 999 139.1128623268821 15671.614090909088 14 165.12849148837003 140923.40000000002 126 203.18050176447088 31295.075363636366 28 221.19080352783203 2363.6114 1 //

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