ACCESSION: MSBNK-Eawag-EA282805
RECORD_TITLE: Methadone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-1920000000-0548504791642aa3b2e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 0.86
  77.0387 C6H5+ 1 77.0386 0.95
  91.0542 C7H7+ 1 91.0542 -0.51
  105.0335 C7H5O+ 1 105.0335 -0.11
  105.0699 C8H9+ 1 105.0699 0.32
  115.0545 C9H7+ 1 115.0542 2.72
  117.0698 C9H9+ 1 117.0699 -0.74
  129.0699 C10H9+ 1 129.0699 0.1
  131.0849 C10H11+ 1 131.0855 -4.71
  143.0855 C11H11+ 1 143.0855 -0.12
  145.0646 C10H9O+ 1 145.0648 -1.04
  145.1009 C11H13+ 1 145.1012 -1.91
  147.0805 C10H11O+ 1 147.0804 0.26
  159.079 C9H9N3+ 1 159.0791 -0.56
  159.1169 C12H15+ 1 159.1168 0.46
  167.0853 C13H11+ 1 167.0855 -1.18
  169.1013 C13H13+ 1 169.1012 1.02
  191.0857 C15H11+ 1 191.0855 0.75
  194.0725 C14H10O+ 1 194.0726 -0.5
  195.08 C14H11O+ 1 195.0804 -2.42
  195.1168 C15H15+ 1 195.1168 -0.19
  203.0846 C16H11+ 1 203.0855 -4.76
  204.093 C16H12+ 1 204.0934 -1.72
  205.1013 C16H13+ 1 205.1012 0.41
  217.101 C17H13+ 1 217.1012 -0.91
  218.1087 C17H14+ 1 218.109 -1.29
  219.1167 C17H15+ 1 219.1168 -0.44
  223.1114 C16H15O+ 1 223.1117 -1.62
  224.1193 C16H16O+ 1 224.1196 -1.19
  232.1246 C18H16+ 1 232.1247 -0.18
  236.1202 C17H16O+ 1 236.1196 2.73
  247.1469 C19H19+ 1 247.1481 -4.84
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  57.0335 82172.2 19
  77.0387 175001.3 42
  91.0542 926133.7 222
  105.0335 4161680.7 999
  105.0699 471822.3 113
  115.0545 44369.4 10
  117.0698 650834 156
  129.0699 239740.5 57
  131.0849 74140.7 17
  143.0855 66892.1 16
  145.0646 107676.3 25
  145.1009 31122.6 7
  147.0805 46078.1 11
  159.079 34704.2 8
  159.1169 141409.9 33
  167.0853 212863.2 51
  169.1013 46841.4 11
  191.0857 55644.6 13
  194.0725 92823.3 22
  195.08 43652.1 10
  195.1168 406096.4 97
  203.0846 39808.3 9
  204.093 312701.5 75
  205.1013 177070.2 42
  217.101 57721.3 13
  218.1087 288144.4 69
  219.1167 613142.8 147
  223.1114 288464.4 69
  224.1193 54472.2 13
  232.1246 64908.2 15
  236.1202 89917.3 21
  247.1469 31015.8 7
//