ACCESSION: EA282810
RECORD_TITLE: Methadone; LC-ESI-ITFT; MS2; 45%; R=15000; [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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  57.0335 1 C3H5O+ 57.0335 -0.72
  77.0386 1 C6H5+ 77.0386 0.82
  91.0542 1 C7H7+ 91.0542 0.04
  105.0335 1 C7H5O+ 105.0335 0.37
  105.0699 1 C8H9+ 105.0699 0.03
  115.0546 1 C9H7+ 115.0542 2.81
  117.0699 1 C9H9+ 117.0699 -0.06
  129.0699 1 C10H9+ 129.0699 -0.13
  131.0854 1 C10H11+ 131.0855 -0.74
  135.0803 1 C9H11O+ 135.0804 -0.9
  143.0855 1 C11H11+ 143.0855 -0.26
  145.0649 1 C10H9O+ 145.0648 0.75
  145.1012 1 C11H13+ 145.1012 0.02
  147.0806 1 C10H11O+ 147.0804 1.01
  159.0801 1 C11H11O+ 159.0804 -1.96
  159.1168 1 C12H15+ 159.1168 -0.11
  161.0964 1 C11H13O+ 161.0961 1.98
  167.0856 1 C13H11+ 167.0855 0.14
  169.1014 1 C13H13+ 169.1012 1.14
  178.0775 1 C14H10+ 178.0777 -1.02
  179.0859 1 C14H11+ 179.0855 2.03
  187.1118 1 C13H15O+ 187.1117 0.1
  191.0852 1 C15H11+ 191.0855 -1.92
  195.0809 1 C14H11O+ 195.0804 2.2
  195.1168 1 C15H15+ 195.1168 0.07
  204.093 1 C16H12+ 204.0934 -1.72
  205.1011 1 C16H13+ 205.1012 -0.13
  207.1169 1 C16H15+ 207.1168 0.21
  218.1091 1 C17H14+ 218.109 0.5
  219.1169 1 C17H15+ 219.1168 0.33
  223.1117 1 C16H15O+ 223.1117 -0.05
  224.1197 1 C16H16O+ 224.1196 0.51
  232.1247 1 C18H16+ 232.1247 0.03
  236.1196 1 C17H16O+ 236.1196 -0.03
  247.148 1 C19H19+ 247.1481 -0.47
  265.1589 1 C19H21O+ 265.1587 0.63
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  57.0335 63953.6 28
  77.0386 72917.3 32
  91.0542 329056.8 146
  105.0335 2243493.9 999
  105.0699 314534.7 140
  115.0546 11569.9 5
  117.0699 201740.4 89
  129.0699 93849 41
  131.0854 39634.6 17
  135.0803 38410.1 17
  143.0855 50872.4 22
  145.0649 36301.2 16
  145.1012 27362.8 12
  147.0806 36550.5 16
  159.0801 44590.8 19
  159.1168 305633.6 136
  161.0964 13079.4 5
  167.0856 42439.1 18
  169.1014 32812.8 14
  178.0775 13447.5 5
  179.0859 19640.8 8
  187.1118 146352.2 65
  191.0852 28267.6 12
  195.0809 22753.5 10
  195.1168 443586 197
  204.093 18116.6 8
  205.1011 100586.5 44
  207.1169 72292.2 32
  218.1091 105120.4 46
  219.1169 674563.9 300
  223.1117 1002165.4 446
  224.1197 23631.2 10
  232.1247 38149.8 16
  236.1196 53247.3 23
  247.148 314462.2 140
  265.1589 1551910.7 691
