MassBank Record: RP014803



 Coenzyme Q2; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 23 254.1299 44 24 255.1384 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 //