ACCESSION: MSBNK-ISAS_Dortmund-IA000141
RECORD_TITLE: 10-HDoHE; LC-ESI-QFT; MS2; CE: 40.0; 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_0001269.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: 10-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.23514
CH$SMILES: CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+
CH$LINK: CHEBI
CHEBI:72640
CH$LINK: LIPIDMAPS
LMFA04000027
CH$LINK: INCHIKEY
DDCYKEYDTGCKAS-SKSHMZPZSA-N
CH$LINK: PUBCHEM
CID:11537494
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$FOCUSED_ION: BASE_PEAK 343.2279
MS$FOCUSED_ION: PRECURSOR_M/Z 343.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-114i-3900000000-5d070176fe59514a3006
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.01343699863979 59.013 59.0133 2.3214875254725413
121.06581769670758 121.066 121.0658 0.14617429194226542
153.0919930594308 153.092 153.092 -0.04533593662235041
161.1334729875837 161.134 161.1335 -0.16763997736408937
181.08688463483537 181.087 181.0869 -0.08484967512682488
227.18033272879464 227.180 227.1803 0.14406528494987755
281.22711181640625 281.227 281.2273 -0.669151230210667
299.23753495649856 299.238 299.2378 -0.885728679375936
325.2173080444336 325.217 325.2171 0.6397093928255003
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
59.01343699863979 850641.2007142856 737
121.06581769670758 347329.04071428574 301
153.0919930594308 1152345.1542857143 999
161.1334729875837 610602.6499999998 529
181.08688463483537 64889.95757142857 56
227.18033272879464 39036.27607142857 33
281.22711181640625 39902.91792857143 34
299.23753495649856 4505.763872727272 3
325.2173080444336 3607.1142249999994 3
//
