MassBank Record: RP014802



 Coenzyme Q2; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 65.026 36 2 67.0058 52 3 67.0543 126 8 73.0643 50 3 74.1085 44 2 75.0675 44 2 77.0958 86 5 78.1244 116 7 79.054 168 10 79.1691 42 2 81.0691 480 30 83.085 206 13 83.9841 58 3 84.0213 64 4 87.1172 40 2 87.9791 58 3 89.1168 42 2 89.9816 64 4 91.005 58 3 91.0511 46 2 92.1034 112 7 93.0335 78 5 93.0698 204 13 94.0416 66 4 94.073 40 2 95.0851 468 30 96.1152 56 3 97.1016 242 15 99.045 46 2 99.0796 102 6 103.0424 40 2 103.133 36 2 105.1023 54 3 105.1488 114 7 106.0009 98 6 106.0997 38 2 107.0702 36 2 108.0157 42 2 109.0658 44 2 109.1016 308 19 110.0944 56 3 111.1035 38 2 111.9795 58 3 111.9914 40 2 112.063 50 3 116.0587 50 3 120.1154 108 6 121.1021 50 3 123.0444 48 3 123.08 58 3 123.1163 284 18 123.9934 68 4 124.0894 52 3 125.9827 36 2 128.0482 56 3 129.03 68 4 129.9906 40 2 130.0038 38 2 130.0263 60 3 130.157 78 5 131.0458 68 4 131.1534 68 4 133.0256 40 2 133.1428 58 3 134.1425 38 2 135.0088 46 2 135.0298 50 3 135.08 128 8 136.0239 54 3 136.9882 90 5 137.0246 56 3 137.1887 40 2 138.0914 38 2 139.9884 36 2 140.0358 42 2 140.058 58 3 142.1225 66 4 143.0089 42 2 143.0237 58 3 143.0815 96 6 144.1157 54 3 145.0654 56 3 145.1016 88 5 147.0239 40 2 147.1025 60 3 148.0015 40 2 148.0742 42 2 148.1208 48 3 149.0127 90 5 149.0598 48 3 150.0069 42 2 150.0621 54 3 151.0748 170 10 151.1115 88 5 152.0458 56 3 153.0534 68 4 153.0856 64 4 153.1142 46 2 153.1649 46 2 154.0656 142 9 156.0175 82 5 156.9884 50 3 157.0872 52 3 157.0985 68 4 158.0013 46 2 158.0955 50 3 159.0772 92 5 160.1465 54 3 161.0268 58 3 161.0571 54 3 161.0948 90 5 161.1547 66 4 162.1816 62 3 163.0341 78 5 163.0762 46 2 163.216 56 3 164.0413 96 6 164.1574 64 4 164.9821 58 3 165.018 60 3 165.0538 42 2 165.0701 74 4 165.092 66 4 165.9762 44 2 165.9903 74 4 166.1727 114 7 167.0716 76 4 167.1083 54 3 167.9984 36 2 168.0869 46 2 169.0857 268 17 169.1967 38 2 170.1266 58 3 171.0662 44 2 171.0802 86 5 171.1248 52 3 173.0936 68 4 173.1088 80 5 174.0277 68 4 174.0388 58 3 175.0746 300 19 175.0966 40 2 175.1131 96 6 176.0815 60 3 176.1169 122 7 176.1559 38 2 176.9832 56 3 176.9986 60 3 177.0713 44 2 177.0921 214 13 178.0396 52 3 178.0567 54 3 179.0227 40 2 179.0715 86 5 179.9827 42 2 181.0497 110 7 181.0862 1028 66 181.182 62 3 182.0885 38 2 182.1177 44 2 182.1313 36 2 182.1917 36 2 183.0168 38 2 183.1593 40 2 184.9987 48 3 185.0588 72 4 185.0957 98 6 185.2024 48 3 186.0051 52 3 186.1349 76 4 186.1992 48 3 187.0545 100 6 187.0749 250 16 187.1117 90 5 187.1802 40 2 187.9974 38 2 188.0804 66 4 189.059 62 3 189.0916 296 19 189.1238 58 3 190.0377 86 5 190.0542 40 2 190.0969 98 6 190.1702 38 2 191.0685 334 21 191.1054 236 15 191.1178 48 3 191.1792 48 3 192.0822 100 6 193.0837 278 17 194.0581 112 7 194.1862 78 5 195.1012 496 31 196.0101 52 3 196.1039 72 4 196.123 44 2 196.1933 64 4 197.0801 15538 999 198.104 70 4 199.0387 62 3 199.0526 74 4 199.0757 188 12 199.0856 302 19 199.1462 108 6 200.0359 42 2 200.0799 126 8 201.0912 140 9 202.0636 44 2 202.0955 48 3 203.0712 162 10 203.1073 228 14 204.0647 54 3 204.0784 78 5 204.1024 50 3 204.113 108 6 204.1377 62 3 205.0848 1082 69 206.0906 162 10 207.0572 42 2 207.0764 56 3 207.1005 360 23 208.0487 66 4 208.0743 68 4 208.1113 48 3 209.0029 36 2 209.0814 350 22 209.1185 98 6 209.1322 58 3 209.1483 62 3 210.0786 58 3 210.147 38 2 210.1622 86 5 211.0968 146 9 211.1244 44 2 211.146 56 3 213.0403 42 2 213.0896 130 8 213.1294 52 3 213.1639 80 5 214.0148 44 2 215.0706 68 4 215.0904 72 4 215.1029 172 11 216.0761 44 2 217.0855 784 50 217.122 232 14 218.0903 272 17 218.126 158 10 219.1006 2590 166 220.0491 64 4 220.1067 280 18 221.012 80 5 221.0797 914 58 221.1157 386 24 221.1652 84 5 222.0924 114 7 222.1214 50 3 223.0956 1044 67 224.0444 36 2 224.1476 76 4 224.9825 42 2 225.031 48 3 227.1061 100 6 227.1446 276 17 228.1351 38 2 228.1467 60 3 228.1977 78 5 229.1164 44 2 230.09 78 5 230.1253 42 2 231.1013 3184 204 231.1382 166 10 232.0357 36 2 232.1048 358 23 233.0606 54 3 233.1168 1032 66 233.9973 72 4 234.0091 48 3 234.1202 198 12 235.0952 2658 170 235.1326 428 27 236.08 56 3 236.1395 114 7 237.1109 890 57 238.0537 48 3 238.1178 214 13 238.1368 68 4 238.18 46 2 239.1055 36 2 239.1396 48 3 240.1155 76 4 240.1766 70 4 241.0607 48 3 241.1229 74 4 241.159 268 17 242.129 76 4 243.1045 76 4 244.1477 40 2 245.1159 1104 70 245.1557 88 5 246.1052 68 4 246.121 282 18 247.132 254 16 247.1573 54 3 248.01 82 5 248.1355 86 5 248.1895 104 6 249.1121 398 25 249.1513 130 8 251.127 636 40 252.0186 38 2 252.0992 84 5 252.1108 66 4 252.1336 140 9 254.1294 134 8 255.0802 62 3 255.138 882 56 256.0594 36 2 256.1427 178 11 257.009 78 5 259.13 236 15 259.1686 658 42 259.9727 68 4 260.1746 100 6 261.0306 38 2 261.1484 108 6 261.211 36 2 262.0982 36 2 262.1516 62 3 263.1288 570 36 264.1366 82 5 265.1348 48 3 265.1682 36 2 266.1403 48 3 268.1455 38 2 269.0551 96 6 269.1517 768 49 270.1583 284 18 271.165 60 3 272.1423 218 14 273.1842 1622 104 274.1864 154 9 275.1386 38 2 277.1763 42 2 279.0503 56 3 281.0535 66 4 281.1754 36 2 283.1678 50 3 285.1233 78 5 286.1533 54 3 287.1638 2918 187 288.0174 36 2 288.1695 484 31 289.1774 134 8 291.1972 230 14 292.071 48 3 293.1508 38 2 299.1298 68 4 300.0985 52 3 300.1605 40 2 301.1787 3576 229 302.1833 674 43 303.1856 90 5 304.1655 114 7 309.1805 68 4 314.1378 36 2 315.1234 306 19 316.1758 44 2 317.1645 64 4 319.1898 10656 685 321.1966 146 9 324.0724 38 2 //