MassBank Record: IA000137



 11-HDoHE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000137
RECORD_TITLE: 11-HDoHE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1-
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_0001275.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 11-HDoHE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C22H32O3 CH$EXACT_MASS: 344.23514 CH$SMILES: CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/CCC(O)=O CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ CH$LINK: CHEBI CHEBI:72794 CH$LINK: LIPIDMAPS LMFA04000028 CH$LINK: INCHIKEY LTERDCBCHFKFRI-BGKMTWLOSA-N CH$LINK: PUBCHEM CID:11631564
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-00di-2910000000-a9c265d0738dede77a23 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01346397399902 59.013 59.0133 2.7785939614029345 95.05023193359375 95.050 95.0502 0.33596556079001266 121.1022268931071 121.102 121.1022 0.22206951731727712 149.13345845540366 149.133 149.1333 1.0625085319946586 165.09202575683594 165.092 165.0919 0.7617383767941331 194.0947354634603 194.095 194.0946 0.6979249307938092 281.22723897298175 281.227 281.2273 -0.21700246826318423 299.2376963297526 299.238 299.2378 -0.34644769941745085 325.217035929362 325.217 325.2171 -0.1970088228359249 343.2277425130208 precursor 343.227868554909 -0.3672250993994141 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01346397399902 197477.03 177 95.05023193359375 238846.88249999998 212 121.1022268931071 1118282.2925 998 149.13345845540366 292740.23750000005 263 165.09202575683594 283807.85166666674 254 194.0947354634603 86049.22458333333 76 281.22723897298175 195720.09250000003 174 299.2376963297526 36747.196416666666 33 325.217035929362 41842.62908333333 37 343.2277425130208 65163.170583333325 58 //

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