MassBank Record: IA000015



 5-HpETE; 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: IA000015
RECORD_TITLE: 5-HpETE; 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_0001297.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5-HpETE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O4 CH$EXACT_MASS: 336.23006 CH$SMILES: C(CC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)OO)CC CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+ CH$LINK: CHEBI CHEBI:91268 CH$LINK: INCHIKEY JNUUNUQHXIOFDA-XTDASVJISA-N CH$LINK: PUBCHEM CID:5283171
AC$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 335.2225 MS$FOCUSED_ION: PRECURSOR_M/Z 335.2225 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0a4i-9210000000-c5ffb1bb09e52f701fd6 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01345443725586 59.014 59.0135 -0.7720732398711582 109.06585277210583 109.066 109.0658 0.4838556708702622 129.05574729225853 129.056 129.0558 -0.4084104819948384 155.0713542591442 155.071 155.0714 -0.2949664208557857 163.14918240633878 163.149 163.1493 -0.7207733115156447 203.1804060502486 203.180 203.1804 0.02977771767290216 273.22205810546876 273.222 273.2223 -0.885339634679789 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.01345443725586 308817.7081818181 999 109.06585277210583 41742.84618181818 134 129.05574729225853 20653.341181818178 67 155.0713542591442 30199.957 98 163.14918240633878 5003.407581818181 15 203.1804060502486 37322.370272727276 120 273.22205810546876 2843.31464 8 //

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