ACCESSION: MSBNK-BGC_Munich-RP014802
RECORD_TITLE: Coenzyme Q2; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 148

CH$NAME: Coenzyme Q2
CH$NAME: Ubiquinone-2
CH$NAME: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₉H₂₆O₄
CH$EXACT_MASS: 318.1831
CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CCC=C(C)C
CH$IUPAC: InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+
CH$LINK: CAS 606-06-4
CH$LINK: CHEBI 46372
CH$LINK: KEGG C00399
CH$LINK: PUBCHEM CID:5280346
CH$LINK: INCHIKEY SQQWBSBBCSFQGC-JLHYYAGUSA-N
CH$LINK: CHEMSPIDER 4444053

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.409 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0747
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-00kb-0793000000-1e37d3ddbffd7099eb9d
PK$NUM_PEAK: 377
PK$PEAK: m/z int. rel.int.
  47.1067 50 3
  55.0539 40 2
  55.9895 86 5
  59.2006 82 5
  64.0392 66 4
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  67.0543 126 8
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  78.1244 116 7
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  93.0335 78 5
  93.0698 204 13
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  94.073 40 2
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  96.1152 56 3
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  99.045 46 2
  99.0796 102 6
  103.0424 40 2
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  110.0944 56 3
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//