ACCESSION: MSBNK-Athens_Univ-AU208504
RECORD_TITLE: Tramadol N-Oxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2085
CH$NAME: Tramadol N-Oxide
CH$NAME: 1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H25NO3
CH$EXACT_MASS: 279.1834437
CH$SMILES: COC1=CC=CC(=C1)C1(O)CCCCC1C[N+](C)(C)[O-]
CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
CH$LINK: CAS
147441-56-3
CH$LINK: PUBCHEM
CID:22016064
CH$LINK: INCHIKEY
HBXKSXMNNGHBEA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10751867
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$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 280.1908
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1907
MS$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: splash10-000i-0900000000-d2cfbdb64aeb4b102d58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -3.57
116.0603 C9H8+ 1 116.0621 -15.25
117.0692 C9H9+ 1 117.0699 -5.52
121.0641 C8H9O+ 1 121.0648 -5.75
122.0677 C7[13]CH9O+ 1 122.0682 -4.1
127.0533 C10H7+ 1 127.0542 -7.61
128.0613 C10H8+ 1 128.0621 -5.99
129.0688 C10H9+ 1 129.0699 -8.09
130.0746 C5H10N2O2+ 1 130.0737 6.98
131.0481 C9H7O+ 1 131.0491 -8.3
132.0561 C9H8O+ 1 132.057 -6.66
133.0635 C9H9O+ 1 133.0648 -9.88
135.0433 C8H7O2+ 1 135.0441 -5.25
135.0794 C9H11O+ 1 135.0804 -7.79
136.0466 C3H8N2O4+ 1 136.0479 -9.56
136.083 C4H12N2O3+ 1 136.0842 -9.23
137.0481 C7H7NO2+ 1 137.0471 7.16
137.059 C8H9O2+ 1 137.0597 -5.23
141.0689 C11H9+ 1 141.0699 -6.73
142.0756 C11H10+ 1 142.0777 -14.82
143.0849 C11H11+ 1 143.0855 -4.12
146.0703 C10H10O+ 1 146.0726 -15.99
147.0797 C10H11O+ 1 147.0804 -5.08
148.0827 C5H12N2O3+ 1 148.0842 -10.45
149.0228 C8H5O3+ 1 149.0233 -3.83
155.0592 C7H9NO3+ 1 155.0577 9.54
157.0638 C11H9O+ 1 157.0648 -6.58
161.0934 C11H13O+ 1 161.0961 -16.78
163.0744 C10H11O2+ 1 163.0754 -6.13
169.0746 C8H11NO3+ 1 169.0733 7.68
169.1005 C13H13+ 1 169.1012 -4.18
171.0798 C12H11O+ 1 171.0804 -3.97
172.087 C12H12O+ 1 172.0883 -7.44
173.0951 C12H13O+ 1 173.0961 -5.78
174.0989 C7H14N2O3+ 1 174.0999 -5.97
175.1097 C12H15O+ 1 175.1117 -11.9
184.0873 C13H12O+ 1 184.0883 -5.06
186.1027 C13H14O+ 1 186.1039 -6.39
199.111 C14H15O+ 1 199.1117 -3.71
201.1267 C14H17O+ 1 201.1274 -3.31
202.1297 C13[13]CH17O+ 1 202.1308 -5.44
262.1798 C16H24NO2+ 1 262.1802 -1.32
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
115.0538 4228 25
116.0603 1180 7
117.0692 1180 7
121.0641 54908 334
122.0677 4976 30
127.0533 1460 8
128.0613 5924 36
129.0688 7040 42
130.0746 1224 7
131.0481 3928 23
132.0561 1968 11
133.0635 2136 13
135.0433 163936 999
135.0794 9316 56
136.0466 13460 82
136.083 1060 6
137.0481 920 5
137.059 1052 6
141.0689 3152 19
142.0756 1604 9
143.0849 924 5
146.0703 6136 37
147.0797 16920 103
148.0827 2168 13
149.0228 2524 15
155.0592 1800 10
157.0638 1960 11
161.0934 4008 24
163.0744 1092 6
169.0746 896 5
169.1005 916 5
171.0798 3556 21
172.087 5696 34
173.0951 12584 76
174.0989 1296 7
175.1097 1328 8
184.0873 1064 6
186.1027 3324 20
199.111 1088 6
201.1267 11268 68
202.1297 1956 11
262.1798 1448 8
//
