ACCESSION: MSBNK-Eawag-EA282813
RECORD_TITLE: Methadone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a4i-3910000000-6053da2e4586dbcae300
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.26
  57.0335 C3H5O+ 1 57.0335 -0.2
  77.0386 C6H5+ 1 77.0386 0.56
  79.0543 C6H7+ 1 79.0542 0.67
  91.0542 C7H7+ 1 91.0542 0.26
  95.0491 C6H7O+ 1 95.0491 -0.12
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0335 C7H5O+ 1 105.0335 0.37
  105.0447 C6H5N2+ 1 105.0447 -0.52
  105.0699 C8H9+ 1 105.0699 -0.25
  107.0491 C7H7O+ 1 107.0491 0.08
  115.0542 C9H7+ 1 115.0542 0.03
  117.0699 C9H9+ 1 117.0699 -0.06
  128.062 C10H8+ 1 128.0621 -0.25
  129.0699 C10H9+ 1 129.0699 -0.21
  131.0855 C10H11+ 1 131.0855 -0.2
  141.0699 C11H9+ 1 141.0699 0.24
  145.0647 C10H9O+ 1 145.0648 -0.35
  152.0619 C12H8+ 1 152.0621 -0.67
  154.0778 C12H10+ 1 154.0777 0.57
  155.0603 C10H7N2+ 1 155.0604 -0.16
  158.0727 C11H10O+ 1 158.0726 0.53
  159.0804 C11H11O+ 1 159.0804 -0.07
  165.0699 C13H9+ 1 165.0699 -0.04
  166.0777 C13H10+ 1 166.0777 -0.19
  167.0855 C13H11+ 1 167.0855 -0.16
  178.0777 C14H10+ 1 178.0777 -0.23
  179.0856 C14H11+ 1 179.0855 0.13
  190.0775 C15H10+ 1 190.0777 -1.06
  191.0854 C15H11+ 1 191.0855 -0.77
  192.0933 C15H12+ 1 192.0934 -0.27
  194.0726 C14H10O+ 1 194.0726 -0.14
  202.0778 C16H10+ 1 202.0777 0.24
  203.0855 C16H11+ 1 203.0855 -0.08
  204.0933 C16H12+ 1 204.0934 -0.3
  205.1011 C16H13+ 1 205.1012 -0.33
  217.1011 C17H13+ 1 217.1012 -0.22
  218.1088 C17H14+ 1 218.109 -1.02
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  53.0385 14080.3 10
  57.0335 14703.7 10
  77.0386 630290 460
  79.0543 24255.5 17
  91.0542 614688.3 448
  95.0491 67193.4 49
  103.0542 44786.7 32
  105.0335 1368808.4 999
  105.0447 168206.9 122
  105.0699 184202.7 134
  107.0491 11511.5 8
  115.0542 153022.7 111
  117.0699 311454.4 227
  128.062 65879.2 48
  129.0699 105686.6 77
  131.0855 25661.4 18
  141.0699 42970.9 31
  145.0647 26832.9 19
  152.0619 39520.1 28
  154.0778 7705.5 5
  155.0603 36251 26
  158.0727 8864.4 6
  159.0804 6816.4 4
  165.0699 80573.7 58
  166.0777 39650.4 28
  167.0855 129350.7 94
  178.0777 50918.4 37
  179.0856 18174.9 13
  190.0775 17648.5 12
  191.0854 37137.3 27
  192.0933 10908.4 7
  194.0726 141451.8 103
  202.0778 64253.6 46
  203.0855 153997.4 112
  204.0933 218644.1 159
  205.1011 16565.2 12
  217.1011 124834.2 91
  218.1088 35489.8 25
//