ACCESSION: MSBNK-Eawag-EA282806
RECORD_TITLE: Methadone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-2920000000-dd2ce03c02a54aa24f83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0334 C3H5O+ 1 57.0335 -1.07
77.0386 C6H5+ 1 77.0386 0.17
91.0542 C7H7+ 1 91.0542 0.15
95.0491 C6H7O+ 1 95.0491 -0.43
103.0543 C8H7+ 1 103.0542 0.42
105.0335 C7H5O+ 1 105.0335 0.46
105.07 C8H9+ 1 105.0699 0.79
107.049 C7H7O+ 1 107.0491 -1.41
115.0542 C9H7+ 1 115.0542 0.2
117.0699 C9H9+ 1 117.0699 -0.06
128.0619 C10H8+ 1 128.0621 -1.5
129.0698 C10H9+ 1 129.0699 -0.44
131.0856 C10H11+ 1 131.0855 0.86
141.0701 C11H9+ 1 141.0699 1.44
143.0849 C11H11+ 1 143.0855 -4.17
145.0648 C10H9O+ 1 145.0648 -0.08
147.0804 C10H11O+ 1 147.0804 -0.15
155.0598 C10H7N2+ 1 155.0604 -3.51
158.0726 C11H10O+ 1 158.0726 -0.23
159.0802 C11H11O+ 1 159.0804 -1.39
166.0783 C13H10+ 1 166.0777 3.42
167.0856 C13H11+ 1 167.0855 0.32
169.102 C13H13+ 1 169.1012 4.75
178.0775 C14H10+ 1 178.0777 -1.19
179.0853 C14H11+ 1 179.0855 -1.43
190.0777 C15H10+ 1 190.0777 0.1
191.0857 C15H11+ 1 191.0855 0.91
192.093 C15H12+ 1 192.0934 -1.83
194.0724 C14H10O+ 1 194.0726 -0.91
195.0809 C14H11O+ 1 195.0804 2.3
203.0856 C16H11+ 1 203.0855 0.21
204.0934 C16H12+ 1 204.0934 0.24
205.102 C16H13+ 1 205.1012 3.87
217.1011 C17H13+ 1 217.1012 -0.22
218.1088 C17H14+ 1 218.109 -1.02
219.1169 C17H15+ 1 219.1168 0.15
221.0954 C16H13O+ 1 221.0961 -2.99
236.1189 C17H16O+ 1 236.1196 -2.78
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
57.0334 62117.4 19
77.0386 477866.3 152
91.0542 946632 301
95.0491 47132.9 14
103.0543 32419 10
105.0335 3140077.5 999
105.07 334977.1 106
107.049 30100.1 9
115.0542 103220.3 32
117.0699 672673.5 214
128.0619 39555.8 12
129.0698 200278.1 63
131.0856 67221.6 21
141.0701 39136 12
143.0849 40385.9 12
145.0648 61651.7 19
147.0804 29696.9 9
155.0598 16788.4 5
158.0726 25442.4 8
159.0802 27538.9 8
166.0783 24827.1 7
167.0856 267436.6 85
169.102 16614.4 5
178.0775 56965.8 18
179.0853 52047.1 16
190.0777 26421.8 8
191.0857 73572.7 23
192.093 24638.7 7
194.0724 174392.5 55
195.0809 26110 8
203.0856 162279.7 51
204.0934 515657.2 164
205.102 70651.7 22
217.1011 134737.6 42
218.1088 222541.3 70
219.1169 116585.1 37
221.0954 42397.7 13
236.1189 20262.9 6
//
