ACCESSION: MSBNK-ISAS_Dortmund-IA000140
RECORD_TITLE: 10-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_0001269.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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: splash10-0udi-0910000000-8fa1a15e2376a18156e8
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.013440813337056 59.013 59.0133 2.3861288396445164
121.06582260131836 121.066 121.0658 0.18668623478730742
153.09200613839286 153.092 153.092 0.0400961045918961
161.1334729875837 161.134 161.1335 -0.16763997736408934
181.08690316336495 181.087 181.0869 0.01746876743248145
227.18034035818917 227.180 227.1803 0.17764827841916167
281.2271968296596 281.227 281.2273 -0.3668574865086356
299.2376948765346 299.238 299.2378 -0.3513040979271057
325.21692548479353 325.217 325.2171 -0.5366114096998412
343.227541242327 precursor 343.227868554909 -0.9536305526390185
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.013440813337056 453642.34214285715 150
121.06582260131836 264029.4007142857 86
153.09200613839286 3016940.6357142855 999
161.1334729875837 1190858.4792857144 394
181.08690316336495 396266.0457142857 131
227.18034035818917 172149.90607142862 56
281.2271968296596 453177.0664285714 149
299.2376948765346 86325.73899999999 28
325.21692548479353 76071.7665 25
343.227541242327 60650.06435714285 19
//
