ACCESSION: MSBNK-Athens_Univ-AU162803
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1628
CH$NAME: Methadone
CH$NAME: 6-(dimethylamino)-4,4-diphenylheptan-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H27NO
CH$EXACT_MASS: 309.2092645
CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.0 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 310.2161
MS$FOCUSED_ION: PRECURSOR_M/Z 310.2165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-01b9-0590000000-9894da52e88d32034318
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -6.22
116.0577 C4H8N2O2+ 1 116.058 -2.61
117.0689 C9H9+ 1 117.0699 -8.16
118.0723 C4H10N2O2+ 1 118.0737 -11.26
119.084 C9H11+ 1 119.0855 -12.52
128.061 C10H8+ 1 128.0621 -8.32
129.0686 C10H9+ 1 129.0699 -9.81
130.0727 C5H10N2O2+ 1 130.0737 -7.36
131.0482 C9H7O+ 1 131.0491 -7.45
131.0846 C10H11+ 1 131.0855 -7.12
132.0883 C5H12N2O2+ 1 132.0893 -8.1
135.0792 C9H11O+ 1 135.0804 -9.03
141.0683 C11H9+ 1 141.0699 -11.51
143.0841 C11H11+ 1 143.0855 -9.9
144.088 C6H12N2O2+ 1 144.0893 -9.54
145.0634 C10H9O+ 1 145.0648 -9.82
145.0996 C11H13+ 1 145.1012 -10.55
147.079 C10H11O+ 1 147.0804 -9.66
153.0687 C12H9+ 1 153.0699 -7.66
154.0764 C12H10+ 1 154.0777 -8.72
155.0826 C12H11+ 1 155.0855 -18.88
158.0713 C11H10O+ 1 158.0726 -8.2
159.0789 C11H11O+ 1 159.0804 -9.77
159.1156 C12H15+ 1 159.1168 -7.81
160.1191 C7H16N2O2+ 1 160.1206 -9.47
161.0953 C11H13O+ 1 161.0961 -4.98
165.0694 C13H9+ 1 165.0699 -2.61
167.0843 C13H11+ 1 167.0855 -7.31
168.0878 C8H12N2O2+ 1 168.0893 -9.17
169.0998 C13H13+ 1 169.1012 -8.43
170.1034 C8H14N2O2+ 1 170.105 -9.55
178.0765 C14H10+ 1 178.0777 -6.95
179.0839 C14H11+ 1 179.0855 -9.06
180.0883 C9H12N2O2+ 1 180.0893 -5.55
183.079 C13H11O+ 1 183.0804 -7.85
187.1103 C13H15O+ 1 187.1117 -7.64
188.1141 C11H14N3+ 1 188.1182 -21.93
191.0841 C15H11+ 1 191.0855 -7.67
192.0909 C15H12+ 1 192.0934 -12.93
193.0989 C15H13+ 1 193.1012 -11.58
194.0716 C14H10O+ 1 194.0726 -5.46
195.0788 C14H11O+ 1 195.0804 -8.5
195.1158 C15H15+ 1 195.1168 -5.08
196.0832 C12H10N3+ 1 196.0869 -19.23
196.1191 C10H16N2O2+ 1 196.1206 -7.81
197.1223 C13[13]C2H15+ 1 197.1241 -9.28
203.0842 C16H11+ 1 203.0855 -6.72
205.0997 C16H13+ 1 205.1012 -7.28
206.1042 C11H14N2O2+ 1 206.105 -3.89
207.1152 C16H15+ 1 207.1168 -7.64
208.1198 C11H16N2O2+ 1 208.1206 -3.78
209.0952 C15H13O+ 1 209.0961 -4.12
209.1322 C16H17+ 1 209.1325 -1.34
217.0996 C17H13+ 1 217.1012 -7.43
219.116 C17H15+ 1 219.1168 -3.9
220.1191 C12H16N2O2+ 1 220.1206 -6.97
221.0949 C16H13O+ 1 221.0961 -5.5
221.1278 C15[13]C2H15+ 1 221.1241 16.94
223.111 C16H15O+ 1 223.1117 -3.29
224.1145 C16H16O+ 1 224.1196 -22.63
225.1185 C15[13]CH16O+ 1 225.1235 -22.06
232.1236 C18H16+ 1 232.1247 -4.54
233.1264 C13H17N2O2+ 1 233.1285 -8.96
236.1183 C17H16O+ 1 236.1196 -5.44
237.1223 C16[13]CH16O+ 1 237.1235 -5.01
247.1472 C19H19+ 1 247.1481 -3.8
248.1502 C14H20N2O2+ 1 248.1519 -6.97
265.158 C19H21O+ 1 265.1587 -2.67
267.1643 C17[13]C2H21O+ 1 267.166 -6.31
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
115.0535 6596 57
116.0577 724 6
117.0689 19948 172
118.0723 2328 20
119.084 808 6
128.061 3316 28
129.0686 14708 127
130.0727 2204 19
131.0482 592 5
131.0846 6104 52
132.0883 1024 8
135.0792 5376 46
141.0683 1668 14
143.0841 7016 60
144.088 928 8
145.0634 9564 82
145.0996 4080 35
147.079 5828 50
153.0687 680 5
154.0764 1096 9
155.0826 1236 10
158.0713 1584 13
159.0789 7164 61
159.1156 30132 260
160.1191 4012 34
161.0953 1976 17
165.0694 1204 10
167.0843 10760 93
168.0878 1828 15
169.0998 6584 56
170.1034 1160 10
178.0765 3160 27
179.0839 4116 35
180.0883 860 7
183.079 2108 18
187.1103 14868 128
188.1141 2072 17
191.0841 4664 40
192.0909 1516 13
193.0989 1496 12
194.0716 5624 48
195.0788 5336 46
195.1158 78784 681
196.0832 836 7
196.1191 13320 115
197.1223 752 6
203.0842 2360 20
205.0997 20604 178
206.1042 3864 33
207.1152 8820 76
208.1198 1632 14
209.0952 720 6
209.1322 1044 9
217.0996 2332 20
219.116 113384 981
220.1191 17604 152
221.0949 924 7
221.1278 1772 15
223.111 112444 972
224.1145 20452 176
225.1185 1956 16
232.1236 7308 63
233.1264 1304 11
236.1183 9836 85
237.1223 1828 15
247.1472 28220 244
248.1502 6404 55
265.158 115460 999
267.1643 2036 17
//
