ACCESSION: MSBNK-ISAS_Dortmund-IA000445
RECORD_TITLE: 16-HDoHE; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-000x-0179000000-18939f291767479774f7
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013382556594365 59.013 59.0133 1.3989489550094623
  125.09719586594738 125.097 125.0971 0.7663322921117792
  135.11748882977255 135.118 135.1179 -3.043047793350818
  189.16428649016817 189.165 189.1648 -2.71461620680087
  233.15417364464588 233.155 233.1546 -1.828637968697063
  261.14986202083907 261.149 261.1493 2.1521054779152897
  281.22735368344775 281.227 281.2274 -0.16469430869497947
  299.2373390872499 299.238 299.2378 -1.5402891950178195
  325.2168049555691 325.217 325.2172 -1.2147095261486631
  343.22720646115505 precursor 343.227868554909 -1.9290209643627665
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013382556594365 600.5605133333333 24
  125.09719586594738 826.7906 30
  135.11748882977255 379.10540000000003 15
  189.16428649016817 2673.01646 103
  233.15417364464588 18770.596571428578 734
  261.14986202083907 805.9654 32
  281.22735368344775 1503.88065 56
  299.2373390872499 1314.378 49
  325.2168049555691 2502.6530666666667 96
  343.22720646115505 25575.027 999
//