ACCESSION: MSBNK-BGC_Munich-RP014801
RECORD_TITLE: Coenzyme Q2; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-014i-0119000000-dae527e2ea00e2a81334
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  111.1157 256 3
  117.0192 92 1
  121.0124 94 1
  123.117 120 1
  133.0141 86 1
  135.0564 140 1
  135.118 126 1
  139.0387 88 1
  141.0629 92 1
  143.0115 112 1
  163.0264 98 1
  168.0312 90 1
  169.064 100 1
  177.0903 82 1
  178.9855 98 1
  179.1756 98 1
  180.9992 88 1
  181.0647 102 1
  181.0852 258 3
  184.0495 84 1
  185.0027 110 1
  186.1211 116 1
  188.1273 86 1
  189.0185 118 1
  191.0715 94 1
  192.137 90 1
  193.0853 82 1
  194.0603 84 1
  195.1005 208 2
  197.0806 9650 119
  202.0301 98 1
  205.0869 178 2
  206.0901 184 2
  207.101 82 1
  208.0046 90 1
  209.0813 446 5
  213.15 92 1
  216.0788 94 1
  216.162 88 1
  217.0848 296 3
  219.1004 920 11
  219.1399 116 1
  219.1621 84 1
  220.1036 130 1
  220.1162 92 1
  221.0803 190 2
  221.1162 192 2
  223.0977 322 3
  227.1411 100 1
  231.1005 520 6
  232.106 118 1
  233.116 294 3
  235.0959 666 8
  235.1318 222 2
  237.0638 108 1
  237.1104 420 5
  238.0776 100 1
  245.117 506 6
  247.1309 88 1
  248.1209 98 1
  248.139 128 1
  249.1138 138 1
  250.0486 86 1
  250.1189 124 1
  251.1276 1456 17
  255.1387 352 4
  258.1614 86 1
  259.168 218 2
  263.0359 84 1
  263.128 534 6
  265.9945 82 1
  268.1396 88 1
  269.1542 362 4
  270.157 100 1
  273.1841 166 2
  274.1869 200 2
  275.1987 86 1
  277.1876 106 1
  281.16 90 1
  287.1644 2694 33
  288.1678 356 4
  291.1586 84 1
  291.1949 680 8
  296.0695 94 1
  301.1798 3392 41
  302.1835 696 8
  303.1232 96 1
  319.1902 80820 999
  321.1966 1382 17
//