MassBank Record: RP014801



 Coenzyme Q2; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //