ACCESSION: MSBNK-ISAS_Dortmund-IA000016
RECORD_TITLE: 8-HDoHE; LC-ESI-QFT; MS2; CE: 20.0; 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_0001273.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: 8-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.23514
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+
CH$LINK: CHEBI
CHEBI:72610
CH$LINK: LIPIDMAPS
LMFA04000026
CH$LINK: INCHIKEY
ZHBVYDMSPDDAKE-VTIZNUJUSA-N
CH$LINK: PUBCHEM
CID:11976798
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 343.2279
MS$FOCUSED_ION: PRECURSOR_M/Z 343.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052r-0901000000-d3a1cd0206a1b63a3476
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
69.03430245139383 69.034 69.0342 1.4840672278750078
107.08663593639027 107.087 107.0866 0.3355825123372785
109.06582294810902 109.066 109.0658 0.2104060945229812
121.10223180597478 121.102 121.1022 0.2626374648077244
135.11789495294744 135.118 135.1178 0.7027419589041812
189.16475053267047 189.165 189.1648 -0.261503882113791
243.17516951127485 243.175 243.1753 -0.5366035330683313
281.2272449840199 281.227 281.2272 0.15995614899369864
299.2377569025213 299.238 299.2378 -0.14402417971956671
343.2274475097656 precursor 343.227868554909 -1.2267219008986177
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
69.03430245139383 94333.3440909091 45
107.08663593639027 128580.4650909091 62
109.06582294810902 2061922.2 999
121.10223180597478 50892.02181818183 24
135.11789495294744 858825.3927272726 416
189.16475053267047 1862196.8181818181 902
243.17516951127485 122747.06318181817 59
281.2272449840199 163299.11181818182 78
299.2377569025213 184617.82454545455 89
343.2274475097656 569111.869090909 275
//
