MassBank Record: AU162805



 Methadone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU162805
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 310.2165 MS$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$SPLASH: splash10-0gb9-0940000000-a27b5f75aab7fac8931d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0538 C9H7+ 1 115.0542 -4.13 116.059 C4H8N2O2+ 1 116.058 8.68 117.0692 C9H9+ 1 117.0699 -6.1 118.0724 C4H10N2O2+ 1 118.0737 -10.48 126.0443 C10H6+ 1 126.0464 -16.56 127.0538 C10H7+ 1 127.0542 -3.73 129.0687 C10H9+ 1 129.0699 -9.29 130.0744 C5H10N2O2+ 1 130.0737 5.4 131.0481 C9H7O+ 1 131.0491 -7.64 131.0848 C10H11+ 1 131.0855 -5.49 132.0547 C9H8O+ 1 132.057 -17.11 132.0879 C5H12N2O2+ 1 132.0893 -11.16 135.0795 C9H11O+ 1 135.0804 -6.86 141.069 C11H9+ 1 141.0699 -5.89 142.0747 C10[13]CH9+ 1 142.0738 6.54 143.0472 C10H7O+ 1 143.0491 -13.37 143.0845 C11H11+ 1 143.0855 -6.97 144.0558 C10H8O+ 1 144.057 -8.35 144.0902 C11H12+ 1 144.0934 -22.02 145.0634 C10H9O+ 1 145.0648 -9.6 145.0999 C11H13+ 1 145.1012 -8.51 147.0796 C10H11O+ 1 147.0804 -5.92 151.052 C12H7+ 1 151.0542 -14.77 153.0674 C12H9+ 1 153.0699 -15.94 154.0766 C12H10+ 1 154.0777 -7.26 155.0592 C10H7N2+ 1 155.0604 -7.87 155.0833 C12H11+ 1 155.0855 -14.15 157.0634 C11H9O+ 1 157.0648 -9.03 158.071 C11H10O+ 1 158.0726 -10.41 159.0791 C11H11O+ 1 159.0804 -8.31 159.1174 C12H15+ 1 159.1168 3.31 167.0844 C13H11+ 1 167.0855 -7.04 168.0878 C8H12N2O2+ 1 168.0893 -9.13 169.0994 C13H13+ 1 169.1012 -10.47 172.0867 C12H12O+ 1 172.0883 -9.02 177.0693 C14H9+ 1 177.0699 -3.49 179.0838 C14H11+ 1 179.0855 -9.8 180.0911 C14H12+ 1 180.0934 -12.67 181.0989 C14H13+ 1 181.1012 -12.58 182.1071 C14H14+ 1 182.109 -10.54 189.0697 C15H9+ 1 189.0699 -1.08 190.0765 C15H10+ 1 190.0777 -6.38 192.0906 C15H12+ 1 192.0934 -14.47 193.1001 C15H13+ 1 193.1012 -5.53 194.0717 C14H10O+ 1 194.0726 -4.79 195.0766 C13[13]CH10O+ 1 195.0765 0.56 195.1165 C15H15+ 1 195.1168 -1.79 196.0825 C12H10N3+ 1 196.0869 -22.48 196.1184 C10H16N2O2+ 1 196.1206 -11.35 204.0924 C16H12+ 1 204.0934 -4.8 205.0974 C15[13]CH12+ 1 205.0973 0.95 206.1042 C11H14N2O2+ 1 206.105 -3.93 207.0822 C15H11O+ 1 207.0804 8.7 207.1151 C16H15+ 1 207.1168 -8.2 208.0876 C15H12O+ 1 208.0883 -3 209.0941 C15H13O+ 1 209.0961 -9.34 215.0838 C17H11+ 1 215.0855 -7.86 216.0931 C17H12+ 1 216.0934 -1.22 219.1137 C17H15+ 1 219.1168 -14.43 220.1187 C12H16N2O2+ 1 220.1206 -8.81 221.0958 C16H13O+ 1 221.0961 -1.48 222.0991 C16H14O+ 1 222.1039 -21.47 223.1109 C16H15O+ 1 223.1117 -3.99 224.1171 C16H16O+ 1 224.1196 -10.82 231.1163 C18H15+ 1 231.1168 -2.35 232.1235 C18H16+ 1 232.1247 -4.87 233.1288 C18H17+ 1 233.1325 -15.67 235.1116 C17H15O+ 1 235.1117 -0.56 236.1183 C17H16O+ 1 236.1196 -5.25 237.1218 C15H15N3+ 1 237.126 -17.99 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 115.0538 16884 292 116.059 1712 29 117.0692 21216 367 118.0724 1672 28 126.0443 348 6 127.0538 2088 36 129.0687 16636 288 130.0744 2388 41 131.0481 1812 31 131.0848 3680 63 132.0547 524 9 132.0879 628 10 135.0795 416 7 141.069 8096 140 142.0747 1384 23 143.0472 752 13 143.0845 1876 32 144.0558 824 14 144.0902 456 7 145.0634 7872 136 145.0999 656 11 147.0796 988 17 151.052 436 7 153.0674 2464 42 154.0766 2604 45 155.0592 4100 71 155.0833 764 13 157.0634 1020 17 158.071 2324 40 159.0791 1812 31 159.1174 1236 21 167.0844 27896 483 168.0878 3824 66 169.0994 876 15 172.0867 476 8 177.0693 668 11 179.0838 6168 106 180.0911 2008 34 181.0989 1520 26 182.1071 420 7 189.0697 2216 38 190.0765 4852 84 192.0906 3200 55 193.1001 1680 29 194.0717 25800 447 195.0766 4328 74 195.1165 2268 39 196.0825 620 10 196.1184 424 7 204.0924 57660 999 205.0974 14404 249 206.1042 1824 31 207.0822 660 11 207.1151 596 10 208.0876 1288 22 209.0941 1236 21 215.0838 1912 33 216.0931 1364 23 219.1137 8216 142 220.1187 1312 22 221.0958 3624 62 222.0991 732 12 223.1109 676 11 224.1171 468 8 231.1163 440 7 232.1235 1796 31 233.1288 476 8 235.1116 1080 18 236.1183 1308 22 237.1218 396 6 //

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