ACCESSION: MSBNK-BGC_Munich-RP014803
RECORD_TITLE: Coenzyme Q2; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0fnj-1940000000-6b1dbe2f2b4801e3ebb0
PK$NUM_PEAK: 274
PK$PEAK: m/z int. rel.int.
  45.1272 42 23
  46.0284 66 36
  49.1955 36 20
  51.0104 44 24
  53.0388 44 24
  58.1719 112 62
  59.9842 42 23
  60.0445 64 35
  67.0059 86 47
  67.0172 154 85
  67.1688 38 21
  69.993 48 26
  71.0122 42 23
  79.0536 726 404
  81.033 58 32
  81.0692 1078 600
  82.0732 48 26
  83.0131 126 70
  83.05 176 98
  83.0849 308 171
  83.1647 46 25
  84.0077 60 33
  85.0288 46 25
  89.0836 40 22
  89.1176 38 21
  90.0208 42 23
  91.0145 42 23
  93.0289 58 32
  93.0696 462 257
  95.0459 98 54
  95.0857 372 207
  97.0651 38 21
  97.1014 74 41
  98.0456 118 65
  99.0433 76 42
  101.0969 66 36
  103.0536 46 25
  105.0695 366 203
  105.9999 112 62
  106.0172 44 24
  106.0405 50 27
  107.0858 318 177
  108.0167 38 21
  108.1025 54 30
  108.1139 58 32
  108.9871 48 26
  109.0654 128 71
  109.1018 130 72
  109.1806 62 34
  109.9866 70 38
  111.0794 46 25
  111.1175 46 25
  113.0589 36 20
  115.9852 36 20
  121.0643 172 95
  123.1163 80 44
  123.1589 82 45
  123.9933 36 20
  128.1552 48 26
  129.0922 40 22
  130.0592 60 33
  131.9802 96 53
  132.0215 56 31
  133.0076 48 26
  134.0481 106 59
  135.0552 50 27
  135.08 56 31
  136.0514 138 76
  137.059 82 45
  137.9834 36 20
  138.0202 52 28
  141.0702 168 93
  142.0786 68 37
  143.0849 170 94
  144.0556 44 24
  145.0528 36 20
  145.0646 240 133
  146.0713 48 26
  146.082 50 27
  147.0795 120 66
  148.0525 198 110
  150.0308 86 47
  150.0537 44 24
  150.0668 44 24
  150.1003 62 34
  151.0748 542 301
  151.1811 38 21
  153.0506 80 44
  153.0671 42 23
  154.0615 1374 765
  155.0208 96 53
  155.0648 144 80
  156.0732 122 67
  157.0617 176 98
  158.0681 140 77
  158.0737 182 101
  159.0325 84 46
  159.0439 74 41
  159.0795 174 96
  159.1048 44 24
  159.1172 50 27
  160.0102 56 31
  160.0503 418 232
  160.085 48 26
  161.0596 148 82
  161.1655 82 45
  162.0661 226 125
  162.1487 76 42
  163.0755 50 27
  163.1341 52 28
  164.0474 106 59
  165.0511 54 30
  165.0621 60 33
  165.0866 98 54
  165.1146 36 20
  166.0429 74 41
  166.0628 70 38
  166.0741 68 37
  166.1242 56 31
  166.1937 52 28
  167.0334 190 105
  167.0492 36 20
  167.0673 156 86
  167.1057 56 31
  168.0554 70 38
  168.075 72 40
  168.0884 86 47
  169.0483 78 43
  169.0845 450 250
  170.0896 84 46
  171.0438 58 32
  171.1125 112 62
  172.087 160 89
  173.0337 36 20
  173.0949 254 141
  173.1072 58 32
  173.9826 114 63
  174.0665 1260 701
  174.0999 68 37
  175.0179 46 25
  175.0364 42 23
  175.0738 786 437
  175.1123 190 105
  176.0482 136 75
  176.0798 102 56
  177.0545 188 104
  177.0702 42 23
  177.0896 272 151
  178.0588 150 83
  178.0993 46 25
  178.179 86 47
  179.0329 158 87
  179.0701 62 34
  179.084 88 49
  179.1051 70 38
  179.1153 100 55
  180.135 50 27
  181.0504 154 85
  181.0849 444 247
  181.1002 162 90
  181.196 146 81
  182.0037 44 24
  182.033 76 42
  182.0448 82 45
  182.0567 640 356
  183.1117 114 63
  183.1729 36 20
  184.1113 42 23
  185.0615 172 95
  185.0947 182 101
  186.0665 134 74
  187.0756 300 167
  187.1087 88 49
  188.0463 50 27
  188.0818 262 145
  189.0544 222 123
  189.0901 426 237
  190.0616 254 141
  191.023 42 23
  191.0366 56 31
  191.07 638 355
  191.1059 104 57
  193.0611 52 28
  193.0731 56 31
  193.0874 128 71
  194.0563 150 83
  195.0686 48 26
  195.1011 64 35
  196.0713 38 21
  197.0804 1794 999
  198.0661 88 49
  198.0805 218 121
  198.1259 42 23
  198.1725 84 46
  199.1119 92 51
  199.1584 42 23
  201.0587 104 57
  201.1257 66 36
  201.9789 36 20
  202.0008 38 21
  202.0621 258 143
  202.0969 110 61
  203.0695 210 116
  203.1062 322 179
  204.0767 150 83
  204.1252 38 21
  205.0499 244 135
  205.0847 440 245
  205.1197 50 27
  206.0067 58 32
  206.0575 208 115
  206.0909 140 77
  207.0682 94 52
  207.0885 54 30
  208.0729 76 42
  209.1321 62 34
  211.1116 214 119
  212.1196 48 26
  214.0947 48 26
  215.103 114 63
  215.9829 66 36
  216.0752 204 113
  217.0851 242 134
  218.0906 190 105
  219.0652 140 77
  219.0995 372 207
  219.1712 40 22
  220.0729 306 170
  220.1034 188 104
  220.121 42 23
  221.0795 880 490
  221.1137 126 70
  223.1451 36 20
  225.0922 96 53
  225.2102 54 30
  226.0976 46 25
  226.1331 58 32
  227.1432 118 65
  229.0857 170 94
  229.1195 48 26
  230.0926 84 46
  231.1002 210 116
  232.147 42 23
  233.0472 46 25
  233.0803 348 193
  233.1171 40 22
  233.1505 50 27
  234.0802 70 38
  234.0896 94 52
  234.1054 36 20
  235.0963 1254 698
  239.1079 234 130
  240.1162 166 92
  242.1295 40 22
  243.1031 62 34
  243.1363 66 36
  244.117 36 20
  245.1167 114 63
  246.1198 38 21
  248.1037 40 22
  249.1105 150 83
  253.9956 42 23
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  255.1384 38 21
  257.1197 56 31
  258.114 72 40
  258.1284 94 52
  258.1595 80 44
  261.1399 42 23
  261.9907 48 26
  263.1287 58 32
  271.1343 156 86
  273.1927 44 24
  274.1253 36 20
//