MassBank Record: IA000146



 tetranor-12-HETE; 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: IA000146
RECORD_TITLE: tetranor-12-HETE; 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_0001351.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE AC$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-f5b9c316f855078e1ec9 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 91.05538454922763 91.055 91.0553 0.9285481199366935 109.06588883833452 109.066 109.0657 1.7314181682260548 139.11286093971947 139.113 139.1127 1.156901702509124 165.1284845525568 165.128 165.1284 0.5120412770849858 203.18051008744672 203.180 203.1804 0.5418211930938045 221.19108026677912 221.191 221.1909 0.8149828004684493 265.180927623402 precursor 265.180918344909 0.03498929351222051 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 91.05538454922763 23937.248545454546 12 109.06588883833452 1963386.5818181818 999 139.11286093971947 33131.80536363637 16 165.1284845525568 289977.51 147 203.18051008744672 91444.885 46 221.19108026677912 21886.798090909087 11 265.180927623402 17528.465272727277 8 //

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