ACCESSION: MSBNK-ISAS_Dortmund-IA000059
RECORD_TITLE: 5,6-DiHETE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]-
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_0001301.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: 5,6-DiHETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H32O4
CH$EXACT_MASS: 336.23006
CH$SMILES: C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1
CH$LINK: CHEBI
CHEBI:138295
CH$LINK: LIPIDMAPS
LMFA03060017
CH$LINK: INCHIKEY
UVZBUUTTYHTDRR-NSEFZGNTSA-N
CH$LINK: PUBCHEM
CID:5283160
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$FOCUSED_ION: BASE_PEAK 335.2225
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2225
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-2910000000-4f58b414ec73e304a965
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.013459639115766 59.013 59.0134 1.010602943905173
69.03430938720703 69.034 69.0342 1.5845364621129259
115.04000507701527 115.040 115.04 0.04413260834173841
145.05056485262784 145.051 145.0505 0.4471037868974175
163.14920043945312 163.149 163.1492 0.0026935658737596846
189.16479353471235 189.165 189.1648 -0.03417806936528242
219.17531793767756 219.175 219.1753 0.0818416927633371
273.22224842418325 273.222 273.2224 -0.5547708268232525
317.2118779962713 317.212 317.2119 -0.0693660253835683
335.22267012162644 precursor 335.222783184909 -0.3372780379803794
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.013459639115766 419005.7245454546 239
69.03430938720703 395232.7063636363 225
115.04000507701527 1747263.0909090908 999
145.05056485262784 247107.78 141
163.14920043945312 295309.010909091 169
189.16479353471235 266701.0590909091 152
219.17531793767756 269387.3572727273 154
273.22224842418325 165167.89545454548 94
317.2118779962713 191820.37727272732 109
335.22267012162644 52462.55245454546 30
//
