ACCESSION: MSBNK-ISAS_Dortmund-IA000035
RECORD_TITLE: 16-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_0001271.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: 16-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.23514
CH$SMILES: CC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+
CH$LINK: CHEBI
CHEBI:72613
CH$LINK: LIPIDMAPS
LMFA04000031
CH$LINK: INCHIKEY
CSXQXWHAGLIFIH-VUARBJEWSA-N
CH$LINK: PUBCHEM
CID:11595378
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: splash10-001r-2591000000-5861933358cb78b387fb
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
59.01343813809481 59.013 59.0133 2.3407959699654692
125.09708681973544 125.097 125.0971 -0.10536027259769186
135.11788940429688 135.118 135.1179 -0.07841820452122275
189.16473111239347 189.165 189.1648 -0.36416715238731107
233.1543953635476 233.155 233.1546 -0.8776856746666418
261.1493419300426 261.149 261.1493 0.16055965928757843
281.2271700772372 281.227 281.2274 -0.8175688527249236
299.2377097389915 299.238 299.2378 -0.30163638589654523
325.21687455610794 325.217 325.2172 -1.0006970481162512
343.22733653675425 precursor 343.227868554909 -1.5500435817133649
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.01343813809481 146000.14909090905 298
125.09708681973544 66382.52563636364 135
135.11788940429688 93805.54936363637 190
189.16473111239347 244151.84272727277 496
233.1543953635476 490861.2945454545 998
261.1493419300426 27761.750454545454 56
281.2271700772372 53179.348818181825 108
299.2377097389915 45744.79327272727 92
325.21687455610794 39649.663636363635 80
343.22733653675425 94594.946 192
//
