ACCESSION: MSBNK-ISAS_Dortmund-IA000017
RECORD_TITLE: 8-HDoHE; 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_0001273.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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: splash10-0a4r-0900000000-0f7e600a8fce2d32656e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
69.03431008078836 69.034 69.0342 1.5945833855367175
107.08663108132102 107.087 107.0866 0.29024472733748313
109.06581809303977 109.066 109.0658 0.16589104721063316
121.10222348299894 121.102 121.1022 0.19391058905920186
135.11789079145953 135.118 135.1178 0.6719429973599852
189.16474498401988 189.165 189.1648 -0.2908362450490825
243.17509044300425 243.175 243.1753 -0.8617528002701849
281.2270868474787 281.227 281.2272 -0.4023526930855235
299.2377208362926 299.238 299.2378 -0.2645511609137267
343.2276882595486 precursor 343.227868554909 -0.525293476686624
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
69.03431008078836 39801.98536363637 25
107.08663108132102 59760.89436363636 37
109.06581809303977 1571937.2363636366 999
121.10222348299894 49708.22609090909 31
135.11789079145953 726900.7772727273 462
189.16474498401988 476963.1954545454 302
243.17509044300425 42290.138 26
281.2270868474787 31617.191727272726 20
299.2377208362926 28237.493818181814 17
343.2276882595486 6740.8499111111105 4
//
