ACCESSION: MSBNK-Eawag-EA282804
RECORD_TITLE: Methadone; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 3953
CH$LINK: COMPTOX DTXSID7023273

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0aor-1980000000-6d4d0adc4c8db177eaad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 0.33
  77.0387 C6H5+ 1 77.0386 1.47
  91.0543 C7H7+ 1 91.0542 0.59
  105.0336 C7H5O+ 1 105.0335 0.85
  105.0701 C8H9+ 1 105.0699 1.84
  117.07 C9H9+ 1 117.0699 1.31
  129.0699 C10H9+ 1 129.0699 0.41
  131.0855 C10H11+ 1 131.0855 -0.51
  143.0857 C11H11+ 1 143.0855 1.28
  145.0653 C10H9O+ 1 145.0648 3.23
  145.1007 C11H13+ 1 145.1012 -3.63
  147.0802 C10H11O+ 1 147.0804 -1.44
  159.0795 C9H9N3+ 1 159.0791 2.65
  159.117 C12H15+ 1 159.1168 0.84
  167.0856 C13H11+ 1 167.0855 0.5
  169.1006 C13H13+ 1 169.1012 -3.47
  187.1117 C13H15O+ 1 187.1117 -0.12
  195.117 C15H15+ 1 195.1168 0.63
  204.0931 C16H12+ 1 204.0934 -1.28
  205.1011 C16H13+ 1 205.1012 -0.52
  207.1166 C16H15+ 1 207.1168 -0.9
  218.1091 C17H14+ 1 218.109 0.27
  219.1169 C17H15+ 1 219.1168 0.2
  223.112 C16H15O+ 1 223.1117 1.29
  236.12 C17H16O+ 1 236.1196 1.71
  247.1484 C19H19+ 1 247.1481 1.02
  265.1589 C19H21O+ 1 265.1587 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
//