MassBank Record: IA000466

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10-HDoHE; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]1-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: IA000466
RECORD_TITLE: 10-HDoHE; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [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 STD_neg_MSMS_1min0239.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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]1-

PK$SPLASH: splash10-0uec-0935000000-f4282da61a4ce224fd61
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01355808735286 59.013 59.0133 4.373376050169711
  121.06559015403963 121.066 121.0658 -1.7333215522237368
  153.09211696127684 153.092 153.092 0.7639933950535885
  161.13322835545674 161.134 161.1335 -1.6858353060279547
  181.08708780830437 181.087 181.0869 1.0371170103381224
  227.1804832094686 227.180 227.1803 0.8064496287850911
  281.22777911129907 281.227 281.2273 1.7036443440536326
  299.2376008769843 299.238 299.2378 -0.665434031618587
  325.21710752949724 325.217 325.2171 0.023152218017089554
  343.22790402679516 precursor 343.227868554909 0.10334791957655962
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01355808735286 686.9806 75
  121.06559015403963 434.35213999999996 47
  153.09211696127684 8752.715266666668 999
  161.13322835545674 2245.7375600000005 245
  181.08708780830437 3133.6418 358
  227.1804832094686 392.031405 41
  281.22777911129907 4193.4703 473
  299.2376008769843 970.1158666666666 105
  325.21710752949724 2633.01708 302
  343.22790402679516 6886.0857000000005 755
//