ACCESSION: MSBNK-Eawag-EA282807
RECORD_TITLE: Methadone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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-3910000000-1af5f56241eabde05700
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
57.0334 C3H5O+ 1 57.0335 -1.42
77.0386 C6H5+ 1 77.0386 -0.09
79.0541 C6H7+ 1 79.0542 -1.48
91.0542 C7H7+ 1 91.0542 -0.18
95.0491 C6H7O+ 1 95.0491 -0.01
103.0543 C8H7+ 1 103.0542 0.42
105.0335 C7H5O+ 1 105.0335 -0.2
105.0447 C6H5N2+ 1 105.0447 0.05
105.0699 C8H9+ 1 105.0699 0.41
107.0496 C7H7O+ 1 107.0491 4.57
115.0542 C9H7+ 1 115.0542 -0.41
117.0698 C9H9+ 1 117.0699 -0.31
128.062 C10H8+ 1 128.0621 -0.72
129.0699 C10H9+ 1 129.0699 0.34
131.0861 C10H11+ 1 131.0855 4.3
141.0699 C11H9+ 1 141.0699 0.38
145.0647 C10H9O+ 1 145.0648 -0.97
152.0622 C12H8+ 1 152.0621 0.84
154.0772 C12H10+ 1 154.0777 -3.13
155.0603 C10H7N2+ 1 155.0604 -0.55
165.0695 C13H9+ 1 165.0699 -2.46
166.0775 C13H10+ 1 166.0777 -1.27
167.0854 C13H11+ 1 167.0855 -0.94
178.077 C14H10+ 1 178.0777 -3.94
179.0864 C14H11+ 1 179.0855 4.71
190.077 C15H10+ 1 190.0777 -3.59
191.0855 C15H11+ 1 191.0855 -0.3
194.0725 C14H10O+ 1 194.0726 -0.75
202.0777 C16H10+ 1 202.0777 -0.06
203.0855 C16H11+ 1 203.0855 -0.33
204.0933 C16H12+ 1 204.0934 -0.06
205.1017 C16H13+ 1 205.1012 2.55
217.101 C17H13+ 1 217.1012 -0.68
218.1082 C17H14+ 1 218.109 -3.49
219.1173 C17H15+ 1 219.1168 1.98
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0386 43465.5 19
57.0334 24927.9 11
77.0386 936831.1 430
79.0541 43933.9 20
91.0542 1016981.4 466
95.0491 115387 52
103.0543 78750.5 36
105.0335 2175644.7 999
105.0447 306567.2 140
105.0699 330691.4 151
107.0496 25244.9 11
115.0542 224903.2 103
117.0698 493203.6 226
128.062 127482.5 58
129.0699 162347.1 74
131.0861 38845.6 17
141.0699 73311.7 33
145.0647 44996.3 20
152.0622 65685.6 30
154.0772 22726.1 10
155.0603 76558.7 35
165.0695 159311.7 73
166.0775 66170 30
167.0854 195476 89
178.077 69691.1 32
179.0864 35014.1 16
190.077 31097.7 14
191.0855 69746.4 32
194.0725 198699.4 91
202.0777 93524.7 42
203.0855 295802.1 135
204.0933 338786.8 155
205.1017 33446.2 15
217.101 220936 101
218.1082 75771.4 34
219.1173 28160.2 12
//
