ACCESSION: EA282807
RECORD_TITLE: Methadone; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2828
CH$NAME: Methadone
CH$NAME: 6-(dimethylamino)-4,4-diphenyl-3-heptanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H27NO
CH$EXACT_MASS: 309.2093
CH$SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
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$LINK: CHEMSPIDER 3953
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 310.2177
MS$FOCUSED_ION: PRECURSOR_M/Z 310.2165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0386 1 C4H5+ 53.0386 0.44
  57.0334 1 C3H5O+ 57.0335 -1.42
  77.0386 1 C6H5+ 77.0386 -0.09
  79.0541 1 C6H7+ 79.0542 -1.48
  91.0542 1 C7H7+ 91.0542 -0.18
  95.0491 1 C6H7O+ 95.0491 -0.01
  103.0543 1 C8H7+ 103.0542 0.42
  105.0335 1 C7H5O+ 105.0335 -0.2
  105.0447 1 C6H5N2+ 105.0447 0.05
  105.0699 1 C8H9+ 105.0699 0.41
  107.0496 1 C7H7O+ 107.0491 4.57
  115.0542 1 C9H7+ 115.0542 -0.41
  117.0698 1 C9H9+ 117.0699 -0.31
  128.062 1 C10H8+ 128.0621 -0.72
  129.0699 1 C10H9+ 129.0699 0.34
  131.0861 1 C10H11+ 131.0855 4.3
  141.0699 1 C11H9+ 141.0699 0.38
  145.0647 1 C10H9O+ 145.0648 -0.97
  152.0622 1 C12H8+ 152.0621 0.84
  154.0772 1 C12H10+ 154.0777 -3.13
  155.0603 1 C10H7N2+ 155.0604 -0.55
  165.0695 1 C13H9+ 165.0699 -2.46
  166.0775 1 C13H10+ 166.0777 -1.27
  167.0854 1 C13H11+ 167.0855 -0.94
  178.077 1 C14H10+ 178.0777 -3.94
  179.0864 1 C14H11+ 179.0855 4.71
  190.077 1 C15H10+ 190.0777 -3.59
  191.0855 1 C15H11+ 191.0855 -0.3
  194.0725 1 C14H10O+ 194.0726 -0.75
  202.0777 1 C16H10+ 202.0777 -0.06
  203.0855 1 C16H11+ 203.0855 -0.33
  204.0933 1 C16H12+ 204.0934 -0.06
  205.1017 1 C16H13+ 205.1012 2.55
  217.101 1 C17H13+ 217.1012 -0.68
  218.1082 1 C17H14+ 218.109 -3.49
  219.1173 1 C17H15+ 219.1168 1.98
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  53.0386 43465.5 19
  57.0334 24927.9 11
  77.0386 936831.1 430
  79.0541 43933.9 20
  91.0542 1016981.4 466
  95.0491 115387 52
  103.0543 78750.5 36
  105.0335 2175644.7 999
  105.0447 306567.2 140
  105.0699 330691.4 151
  107.0496 25244.9 11
  115.0542 224903.2 103
  117.0698 493203.6 226
  128.062 127482.5 58
  129.0699 162347.1 74
  131.0861 38845.6 17
  141.0699 73311.7 33
  145.0647 44996.3 20
  152.0622 65685.6 30
  154.0772 22726.1 10
  155.0603 76558.7 35
  165.0695 159311.7 73
  166.0775 66170 30
  167.0854 195476 89
  178.077 69691.1 32
  179.0864 35014.1 16
  190.077 31097.7 14
  191.0855 69746.4 32
  194.0725 198699.4 91
  202.0777 93524.7 42
  203.0855 295802.1 135
  204.0933 338786.8 155
  205.1017 33446.2 15
  217.101 220936 101
  218.1082 75771.4 34
  219.1173 28160.2 12
