ACCESSION: MSBNK-Athens_Univ-AU162805
RECORD_TITLE: Methadone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 310.2165
MS$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$SPLASH: splash10-0gb9-0940000000-a27b5f75aab7fac8931d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -4.13
116.059 C4H8N2O2+ 1 116.058 8.68
117.0692 C9H9+ 1 117.0699 -6.1
118.0724 C4H10N2O2+ 1 118.0737 -10.48
126.0443 C10H6+ 1 126.0464 -16.56
127.0538 C10H7+ 1 127.0542 -3.73
129.0687 C10H9+ 1 129.0699 -9.29
130.0744 C5H10N2O2+ 1 130.0737 5.4
131.0481 C9H7O+ 1 131.0491 -7.64
131.0848 C10H11+ 1 131.0855 -5.49
132.0547 C9H8O+ 1 132.057 -17.11
132.0879 C5H12N2O2+ 1 132.0893 -11.16
135.0795 C9H11O+ 1 135.0804 -6.86
141.069 C11H9+ 1 141.0699 -5.89
142.0747 C10[13]CH9+ 1 142.0738 6.54
143.0472 C10H7O+ 1 143.0491 -13.37
143.0845 C11H11+ 1 143.0855 -6.97
144.0558 C10H8O+ 1 144.057 -8.35
144.0902 C11H12+ 1 144.0934 -22.02
145.0634 C10H9O+ 1 145.0648 -9.6
145.0999 C11H13+ 1 145.1012 -8.51
147.0796 C10H11O+ 1 147.0804 -5.92
151.052 C12H7+ 1 151.0542 -14.77
153.0674 C12H9+ 1 153.0699 -15.94
154.0766 C12H10+ 1 154.0777 -7.26
155.0592 C10H7N2+ 1 155.0604 -7.87
155.0833 C12H11+ 1 155.0855 -14.15
157.0634 C11H9O+ 1 157.0648 -9.03
158.071 C11H10O+ 1 158.0726 -10.41
159.0791 C11H11O+ 1 159.0804 -8.31
159.1174 C12H15+ 1 159.1168 3.31
167.0844 C13H11+ 1 167.0855 -7.04
168.0878 C8H12N2O2+ 1 168.0893 -9.13
169.0994 C13H13+ 1 169.1012 -10.47
172.0867 C12H12O+ 1 172.0883 -9.02
177.0693 C14H9+ 1 177.0699 -3.49
179.0838 C14H11+ 1 179.0855 -9.8
180.0911 C14H12+ 1 180.0934 -12.67
181.0989 C14H13+ 1 181.1012 -12.58
182.1071 C14H14+ 1 182.109 -10.54
189.0697 C15H9+ 1 189.0699 -1.08
190.0765 C15H10+ 1 190.0777 -6.38
192.0906 C15H12+ 1 192.0934 -14.47
193.1001 C15H13+ 1 193.1012 -5.53
194.0717 C14H10O+ 1 194.0726 -4.79
195.0766 C13[13]CH10O+ 1 195.0765 0.56
195.1165 C15H15+ 1 195.1168 -1.79
196.0825 C12H10N3+ 1 196.0869 -22.48
196.1184 C10H16N2O2+ 1 196.1206 -11.35
204.0924 C16H12+ 1 204.0934 -4.8
205.0974 C15[13]CH12+ 1 205.0973 0.95
206.1042 C11H14N2O2+ 1 206.105 -3.93
207.0822 C15H11O+ 1 207.0804 8.7
207.1151 C16H15+ 1 207.1168 -8.2
208.0876 C15H12O+ 1 208.0883 -3
209.0941 C15H13O+ 1 209.0961 -9.34
215.0838 C17H11+ 1 215.0855 -7.86
216.0931 C17H12+ 1 216.0934 -1.22
219.1137 C17H15+ 1 219.1168 -14.43
220.1187 C12H16N2O2+ 1 220.1206 -8.81
221.0958 C16H13O+ 1 221.0961 -1.48
222.0991 C16H14O+ 1 222.1039 -21.47
223.1109 C16H15O+ 1 223.1117 -3.99
224.1171 C16H16O+ 1 224.1196 -10.82
231.1163 C18H15+ 1 231.1168 -2.35
232.1235 C18H16+ 1 232.1247 -4.87
233.1288 C18H17+ 1 233.1325 -15.67
235.1116 C17H15O+ 1 235.1117 -0.56
236.1183 C17H16O+ 1 236.1196 -5.25
237.1218 C15H15N3+ 1 237.126 -17.99
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
115.0538 16884 292
116.059 1712 29
117.0692 21216 367
118.0724 1672 28
126.0443 348 6
127.0538 2088 36
129.0687 16636 288
130.0744 2388 41
131.0481 1812 31
131.0848 3680 63
132.0547 524 9
132.0879 628 10
135.0795 416 7
141.069 8096 140
142.0747 1384 23
143.0472 752 13
143.0845 1876 32
144.0558 824 14
144.0902 456 7
145.0634 7872 136
145.0999 656 11
147.0796 988 17
151.052 436 7
153.0674 2464 42
154.0766 2604 45
155.0592 4100 71
155.0833 764 13
157.0634 1020 17
158.071 2324 40
159.0791 1812 31
159.1174 1236 21
167.0844 27896 483
168.0878 3824 66
169.0994 876 15
172.0867 476 8
177.0693 668 11
179.0838 6168 106
180.0911 2008 34
181.0989 1520 26
182.1071 420 7
189.0697 2216 38
190.0765 4852 84
192.0906 3200 55
193.1001 1680 29
194.0717 25800 447
195.0766 4328 74
195.1165 2268 39
196.0825 620 10
196.1184 424 7
204.0924 57660 999
205.0974 14404 249
206.1042 1824 31
207.0822 660 11
207.1151 596 10
208.0876 1288 22
209.0941 1236 21
215.0838 1912 33
216.0931 1364 23
219.1137 8216 142
220.1187 1312 22
221.0958 3624 62
222.0991 732 12
223.1109 676 11
224.1171 468 8
231.1163 440 7
232.1235 1796 31
233.1288 476 8
235.1116 1080 18
236.1183 1308 22
237.1218 396 6
//
