ACCESSION: EA282804
RECORD_TITLE: Methadone; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  57.0335 1 C3H5O+ 57.0335 0.33
  77.0387 1 C6H5+ 77.0386 1.47
  91.0543 1 C7H7+ 91.0542 0.59
  105.0336 1 C7H5O+ 105.0335 0.85
  105.0701 1 C8H9+ 105.0699 1.84
  117.07 1 C9H9+ 117.0699 1.31
  129.0699 1 C10H9+ 129.0699 0.41
  131.0855 1 C10H11+ 131.0855 -0.51
  143.0857 1 C11H11+ 143.0855 1.28
  145.0653 1 C10H9O+ 145.0648 3.23
  145.1007 1 C11H13+ 145.1012 -3.63
  147.0802 1 C10H11O+ 147.0804 -1.44
  159.0795 1 C9H9N3+ 159.0791 2.65
  159.117 1 C12H15+ 159.1168 0.84
  167.0856 1 C13H11+ 167.0855 0.5
  169.1006 1 C13H13+ 169.1012 -3.47
  187.1117 1 C13H15O+ 187.1117 -0.12
  195.117 1 C15H15+ 195.1168 0.63
  204.0931 1 C16H12+ 204.0934 -1.28
  205.1011 1 C16H13+ 205.1012 -0.52
  207.1166 1 C16H15+ 207.1168 -0.9
  218.1091 1 C17H14+ 218.109 0.27
  219.1169 1 C17H15+ 219.1168 0.2
  223.112 1 C16H15O+ 223.1117 1.29
  236.12 1 C17H16O+ 236.1196 1.71
  247.1484 1 C19H19+ 247.1481 1.02
  265.1589 1 C19H21O+ 265.1587 0.86
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0335 110432.1 34
  77.0387 114487.2 36
  91.0543 489334.9 154
  105.0336 3157613.7 999
  105.0701 411341.1 130
  117.07 283420 89
  129.0699 106973.4 33
  131.0855 50315.9 15
  143.0857 75944 24
  145.0653 43471.8 13
  145.1007 30208.7 9
  147.0802 34260.9 10
  159.0795 41355.5 13
  159.117 403763.5 127
  167.0856 36500.5 11
  169.1006 46746.6 14
  187.1117 189150.3 59
  195.117 641549.6 202
  204.0931 30254.3 9
  205.1011 130540.1 41
  207.1166 101209.5 32
  218.1091 148784.1 47
  219.1169 962746.6 304
  223.112 1376097.1 435
  236.12 70227.6 22
  247.1484 456393.4 144
  265.1589 2135651.2 675
