ACCESSION: MSBNK-Athens_Univ-AU162804
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 310.217
MS$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$SPLASH: splash10-014i-0940000000-fedb75bd4c80c6c4fea9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0541 C9H7+ 1 115.0542 -1.16
116.0578 C4H8N2O2+ 1 116.058 -1.71
117.0696 C9H9+ 1 117.0699 -2.59
118.0723 C4H10N2O2+ 1 118.0737 -11.31
119.0843 C9H11+ 1 119.0855 -10.65
127.0533 C10H7+ 1 127.0542 -7.25
129.0691 C10H9+ 1 129.0699 -6.4
130.0742 C5H10N2O2+ 1 130.0737 3.94
131.0487 C9H7O+ 1 131.0491 -3.56
131.0847 C10H11+ 1 131.0855 -6.36
132.0547 C9H8O+ 1 132.057 -16.92
132.0887 C5H12N2O2+ 1 132.0893 -4.75
135.0794 C9H11O+ 1 135.0804 -7.54
136.0847 C7H10N3+ 1 136.0869 -16.49
141.0693 C11H9+ 1 141.0699 -3.9
142.0738 C6H10N2O2+ 1 142.0737 0.55
143.0484 C10H7O+ 1 143.0491 -5.53
143.0847 C11H11+ 1 143.0855 -5.88
144.056 C10H8O+ 1 144.057 -6.53
144.0898 C6H12N2O2+ 1 144.0893 2.99
145.0639 C10H9O+ 1 145.0648 -6.07
145.1006 C11H13+ 1 145.1012 -4.17
147.0798 C10H11O+ 1 147.0804 -4.07
152.0616 C12H8+ 1 152.0621 -2.97
153.0679 C12H9+ 1 153.0699 -13.21
154.0768 C12H10+ 1 154.0777 -6.14
155.0594 C10H7N2+ 1 155.0604 -5.97
155.0834 C12H11+ 1 155.0855 -13.75
156.0918 C12H12+ 1 156.0934 -9.63
157.0633 C11H9O+ 1 157.0648 -9.24
158.072 C11H10O+ 1 158.0726 -3.88
159.0797 C11H11O+ 1 159.0804 -4.96
159.1161 C12H15+ 1 159.1168 -4.7
160.1184 C7H16N2O2+ 1 160.1206 -14.18
161.0971 C11H13O+ 1 161.0961 6.48
165.0693 C13H9+ 1 165.0699 -3.71
166.0763 C13H10+ 1 166.0777 -8.3
167.0848 C13H11+ 1 167.0855 -4.08
168.0884 C8H12N2O2+ 1 168.0893 -5.45
169.075 C11H9N2+ 1 169.076 -6.08
169.1002 C13H13+ 1 169.1012 -5.52
170.1046 C8H14N2O2+ 1 170.105 -2.09
172.0865 C12H12O+ 1 172.0883 -10.4
177.0704 C14H9+ 1 177.0699 2.94
180.0922 C14H12+ 1 180.0934 -6.61
181.064 C13H9O+ 1 181.0648 -4.47
181.1002 C14H13+ 1 181.1012 -5.33
183.0799 C13H11O+ 1 183.0804 -2.73
187.1108 C13H15O+ 1 187.1117 -5
189.068 C15H9+ 1 189.0699 -9.93
190.0765 C15H10+ 1 190.0777 -6.41
192.0912 C15H12+ 1 192.0934 -11.42
193.1 C15H13+ 1 193.1012 -6.33
195.0779 C14H11O+ 1 195.0804 -12.83
195.1162 C15H15+ 1 195.1168 -3.45
196.1193 C10H16N2O2+ 1 196.1206 -7.02
202.0769 C16H10+ 1 202.0777 -3.78
205.0991 C16H13+ 1 205.1012 -10.14
206.1051 C15[13]CH13+ 1 206.1051 0.17
207.0821 C15H11O+ 1 207.0804 7.81
207.1156 C16H15+ 1 207.1168 -5.83
208.0871 C15H12O+ 1 208.0883 -5.43
208.1228 C16H16+ 1 208.1247 -8.84
209.095 C15H13O+ 1 209.0961 -5.01
210.1007 C15H14O+ 1 210.1039 -15.45
215.0847 C17H11+ 1 215.0855 -3.73
216.0922 C17H12+ 1 216.0934 -5.53
219.1161 C17H15+ 1 219.1168 -3.46
221.0954 C16H13O+ 1 221.0961 -3.11
221.1216 C16H15N+ 1 221.1199 7.52
222.1004 C16H14O+ 1 222.1039 -15.63
224.1171 C16H16O+ 1 224.1196 -10.87
225.1199 C15H15NO+ 1 225.1148 22.67
231.1185 C18H15+ 1 231.1168 7.26
232.1244 C18H16+ 1 232.1247 -1.22
233.13 C17[13]CH16+ 1 233.1286 6.18
235.1136 C17H15O+ 1 235.1117 8.03
236.119 C17H16O+ 1 236.1196 -2.54
237.1226 C16[13]CH16O+ 1 237.1235 -3.87
247.1478 C19H19+ 1 247.1481 -1.28
248.151 C19H20+ 1 248.156 -20.15
265.1588 C19H21O+ 1 265.1587 0.43
266.1607 C19H22O+ 1 266.1665 -21.91
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
115.0541 13424 316
116.0578 1732 40
117.0696 29348 691
118.0723 2436 57
119.0843 332 7
127.0533 1048 24
129.0691 19456 458
130.0742 2708 63
131.0487 1272 29
131.0847 5616 132
132.0547 524 12
132.0887 536 12
135.0794 2048 48
136.0847 300 7
141.0693 5916 139
142.0738 856 20
143.0484 420 9
143.0847 5464 128
144.056 768 18
144.0898 880 20
145.0639 11424 269
145.1006 1880 44
147.0798 3504 82
152.0616 2452 57
153.0679 772 18
154.0768 2192 51
155.0594 2112 49
155.0834 888 20
156.0918 408 9
157.0633 452 10
158.072 2772 65
159.0797 4336 102
159.1161 6880 162
160.1184 756 17
161.0971 312 7
165.0693 5520 130
166.0763 2684 63
167.0848 28812 679
168.0884 4336 102
169.075 500 11
169.1002 2992 70
170.1046 468 11
172.0865 412 9
177.0704 352 8
180.0922 2676 63
181.064 320 7
181.1002 1588 37
183.0799 704 16
187.1108 1380 32
189.068 392 9
190.0765 2788 65
192.0912 2852 67
193.1 1804 42
195.0779 6016 141
195.1162 24436 576
196.1193 4224 99
202.0769 3088 72
205.0991 20632 486
206.1051 4336 102
207.0821 344 8
207.1156 2696 63
208.0871 1644 38
208.1228 728 17
209.095 2448 57
210.1007 348 8
215.0847 428 10
216.0922 460 10
219.1161 42380 999
221.0954 3868 91
221.1216 920 21
222.1004 732 17
224.1171 4564 107
225.1199 868 20
231.1185 524 12
232.1244 5432 128
233.13 1116 26
235.1136 1376 32
236.119 6412 151
237.1226 1432 33
247.1478 1580 37
248.151 512 12
265.1588 1736 40
266.1607 612 14
//
