MassBank Record: AU162804

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Methadone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU162804
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1628

CH$NAME: Methadone CH$NAME: 6-(dimethylamino)-4,4-diphenylheptan-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H27NO CH$EXACT_MASS: 309.2092645 CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: CHEBI 6807 CH$LINK: KEGG C07163 CH$LINK: PUBCHEM CID:4095 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3953 CH$LINK: COMPTOX DTXSID7023273
AC$INSTRUMENT: Bruker maXis Impact AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 8.0 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 310.217 MS$FOCUSED_ION: PRECURSOR_M/Z 310.2165 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-014i-0940000000-fedb75bd4c80c6c4fea9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0541 C9H7+ 1 115.0542 -1.16 116.0578 C4H8N2O2+ 1 116.058 -1.71 117.0696 C9H9+ 1 117.0699 -2.59 118.0723 C4H10N2O2+ 1 118.0737 -11.31 119.0843 C9H11+ 1 119.0855 -10.65 127.0533 C10H7+ 1 127.0542 -7.25 129.0691 C10H9+ 1 129.0699 -6.4 130.0742 C5H10N2O2+ 1 130.0737 3.94 131.0487 C9H7O+ 1 131.0491 -3.56 131.0847 C10H11+ 1 131.0855 -6.36 132.0547 C9H8O+ 1 132.057 -16.92 132.0887 C5H12N2O2+ 1 132.0893 -4.75 135.0794 C9H11O+ 1 135.0804 -7.54 136.0847 C7H10N3+ 1 136.0869 -16.49 141.0693 C11H9+ 1 141.0699 -3.9 142.0738 C6H10N2O2+ 1 142.0737 0.55 143.0484 C10H7O+ 1 143.0491 -5.53 143.0847 C11H11+ 1 143.0855 -5.88 144.056 C10H8O+ 1 144.057 -6.53 144.0898 C6H12N2O2+ 1 144.0893 2.99 145.0639 C10H9O+ 1 145.0648 -6.07 145.1006 C11H13+ 1 145.1012 -4.17 147.0798 C10H11O+ 1 147.0804 -4.07 152.0616 C12H8+ 1 152.0621 -2.97 153.0679 C12H9+ 1 153.0699 -13.21 154.0768 C12H10+ 1 154.0777 -6.14 155.0594 C10H7N2+ 1 155.0604 -5.97 155.0834 C12H11+ 1 155.0855 -13.75 156.0918 C12H12+ 1 156.0934 -9.63 157.0633 C11H9O+ 1 157.0648 -9.24 158.072 C11H10O+ 1 158.0726 -3.88 159.0797 C11H11O+ 1 159.0804 -4.96 159.1161 C12H15+ 1 159.1168 -4.7 160.1184 C7H16N2O2+ 1 160.1206 -14.18 161.0971 C11H13O+ 1 161.0961 6.48 165.0693 C13H9+ 1 165.0699 -3.71 166.0763 C13H10+ 1 166.0777 -8.3 167.0848 C13H11+ 1 167.0855 -4.08 168.0884 C8H12N2O2+ 1 168.0893 -5.45 169.075 C11H9N2+ 1 169.076 -6.08 169.1002 C13H13+ 1 169.1012 -5.52 170.1046 C8H14N2O2+ 1 170.105 -2.09 172.0865 C12H12O+ 1 172.0883 -10.4 177.0704 C14H9+ 1 177.0699 2.94 180.0922 C14H12+ 1 180.0934 -6.61 181.064 C13H9O+ 1 181.0648 -4.47 181.1002 C14H13+ 1 181.1012 -5.33 183.0799 C13H11O+ 1 183.0804 -2.73 187.1108 C13H15O+ 1 187.1117 -5 189.068 C15H9+ 1 189.0699 -9.93 190.0765 C15H10+ 1 190.0777 -6.41 192.0912 C15H12+ 1 192.0934 -11.42 193.1 C15H13+ 1 193.1012 -6.33 195.0779 C14H11O+ 1 195.0804 -12.83 195.1162 C15H15+ 1 195.1168 -3.45 196.1193 C10H16N2O2+ 1 196.1206 -7.02 202.0769 C16H10+ 1 202.0777 -3.78 205.0991 C16H13+ 1 205.1012 -10.14 206.1051 C15[13]CH13+ 1 206.1051 0.17 207.0821 C15H11O+ 1 207.0804 7.81 207.1156 C16H15+ 1 207.1168 -5.83 208.0871 C15H12O+ 1 208.0883 -5.43 208.1228 C16H16+ 1 208.1247 -8.84 209.095 C15H13O+ 1 209.0961 -5.01 210.1007 C15H14O+ 1 210.1039 -15.45 215.0847 C17H11+ 1 215.0855 -3.73 216.0922 C17H12+ 1 216.0934 -5.53 219.1161 C17H15+ 1 219.1168 -3.46 221.0954 C16H13O+ 1 221.0961 -3.11 221.1216 C16H15N+ 1 221.1199 7.52 222.1004 C16H14O+ 1 222.1039 -15.63 224.1171 C16H16O+ 1 224.1196 -10.87 225.1199 C15H15NO+ 1 225.1148 22.67 231.1185 C18H15+ 1 231.1168 7.26 232.1244 C18H16+ 1 232.1247 -1.22 233.13 C17[13]CH16+ 1 233.1286 6.18 235.1136 C17H15O+ 1 235.1117 8.03 236.119 C17H16O+ 1 236.1196 -2.54 237.1226 C16[13]CH16O+ 1 237.1235 -3.87 247.1478 C19H19+ 1 247.1481 -1.28 248.151 C19H20+ 1 248.156 -20.15 265.1588 C19H21O+ 1 265.1587 0.43 266.1607 C19H22O+ 1 266.1665 -21.91 PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 115.0541 13424 316 116.0578 1732 40 117.0696 29348 691 118.0723 2436 57 119.0843 332 7 127.0533 1048 24 129.0691 19456 458 130.0742 2708 63 131.0487 1272 29 131.0847 5616 132 132.0547 524 12 132.0887 536 12 135.0794 2048 48 136.0847 300 7 141.0693 5916 139 142.0738 856 20 143.0484 420 9 143.0847 5464 128 144.056 768 18 144.0898 880 20 145.0639 11424 269 145.1006 1880 44 147.0798 3504 82 152.0616 2452 57 153.0679 772 18 154.0768 2192 51 155.0594 2112 49 155.0834 888 20 156.0918 408 9 157.0633 452 10 158.072 2772 65 159.0797 4336 102 159.1161 6880 162 160.1184 756 17 161.0971 312 7 165.0693 5520 130 166.0763 2684 63 167.0848 28812 679 168.0884 4336 102 169.075 500 11 169.1002 2992 70 170.1046 468 11 172.0865 412 9 177.0704 352 8 180.0922 2676 63 181.064 320 7 181.1002 1588 37 183.0799 704 16 187.1108 1380 32 189.068 392 9 190.0765 2788 65 192.0912 2852 67 193.1 1804 42 195.0779 6016 141 195.1162 24436 576 196.1193 4224 99 202.0769 3088 72 205.0991 20632 486 206.1051 4336 102 207.0821 344 8 207.1156 2696 63 208.0871 1644 38 208.1228 728 17 209.095 2448 57 210.1007 348 8 215.0847 428 10 216.0922 460 10 219.1161 42380 999 221.0954 3868 91 221.1216 920 21 222.1004 732 17 224.1171 4564 107 225.1199 868 20 231.1185 524 12 232.1244 5432 128 233.13 1116 26 235.1136 1376 32 236.119 6412 151 237.1226 1432 33 247.1478 1580 37 248.151 512 12 265.1588 1736 40 266.1607 612 14 //