ACCESSION: MSBNK-ISAS_Dortmund-IA000139
RECORD_TITLE: 10-HDoHE; LC-ESI-QFT; MS2; CE: 20.0; 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 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]-

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
//