MassBank Record: IA000139



 10-HDoHE; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000139
RECORD_TITLE: 10-HDoHE; LC-ESI-QFT; MS2; CE: 20.0; 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_0001269.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE AC$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: splash10-0ue9-0933000000-1149d74b9acc710879b1 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.013441630772185 59.013 59.0133 2.399980549824225 121.06580189296177 121.066 121.0658 0.015635809441574538 153.09197889055525 153.092 153.092 -0.1378873146044508 161.1334490094866 161.134 161.1335 -0.3164488662556873 181.08687591552734 181.087 181.0869 -0.13299953044885143 227.1803468976702 227.180 227.1803 0.20643370139283376 281.2271728515625 281.227 281.2273 -0.4521198244758752 299.23777988978793 299.238 299.2378 -0.06720478511229988 325.2169734409877 325.217 325.2171 -0.3891523917194565 343.2274475097656 precursor 343.227868554909 -1.2267219008986177 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.013441630772185 130225.57614285716 28 121.06580189296177 110528.32585714285 24 153.09197889055525 4504041.828571429 999 161.1334490094866 1381117.742857143 306 181.08687591552734 1484198.0285714287 328 227.1803468976702 306867.7 68 281.2271728515625 2295361.1999999997 508 299.23777988978793 465763.6200000001 103 325.2169734409877 883593.9807142857 195 343.2274475097656 1749941.3285714283 388 //

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