ACCESSION: MSBNK-ISAS_Dortmund-IA000446
RECORD_TITLE: 16-HDoHE; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [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 STD_neg_MSMS_1min0112.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A
MS$FOCUSED_ION: BASE_PEAK 343.227905273438
MS$FOCUSED_ION: PRECURSOR_M/Z 343.227905273438
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001r-0691000000-d2df53bf43d140538e93
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
125.09709968260864 125.097 125.0971 -0.0025371599100401238
135.1178390681462 135.118 135.1179 -0.4509532325035637
189.1650400251614 189.165 189.1648 1.2688679997477663
233.15476486268494 233.155 233.1546 0.707095999650441
261.15003629661175 261.149 261.1493 2.8194470050754674
281.2262282667189 281.227 281.2274 -4.166497578361886
299.23705975990094 299.238 299.2378 -2.47375197601575
325.2176740848174 325.217 325.2172 1.4577482906749073
343.227759587572 precursor 343.227868554909 -0.3174781158830448
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
125.09709968260864 751.14859 169
135.1178390681462 844.9001749999999 197
189.1650400251614 2022.264533333333 476
233.15476486268494 4282.7667200000005 999
261.15003629661175 302.959015 71
281.2262282667189 445.94716 110
299.23705975990094 358.67799 88
325.2176740848174 359.96729000000005 87
343.227759587572 734.453605 165
//
