ACCESSION: MSBNK-Athens_Univ-AU208503
RECORD_TITLE: Tramadol N-Oxide; LC-ESI-QTOF; MS2; CE: 30 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$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 280.1906
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-0920000000-1ab143b64a1482023c13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0641 C8H9O+ 1 121.0648 -5.82
122.0677 C7[13]CH9O+ 1 122.0682 -4.1
129.0689 C10H9+ 1 129.0699 -7.42
131.0486 C9H7O+ 1 131.0491 -4.17
133.0634 C9H9O+ 1 133.0648 -10.74
135.0432 C8H7O2+ 1 135.0441 -6.44
136.0466 C3H8N2O4+ 1 136.0479 -9.48
137.0486 C6[13]C2H7O2+ 1 137.0513 -19.44
137.0586 C8H9O2+ 1 137.0597 -8.28
146.0707 C10H10O+ 1 146.0726 -13.32
147.0795 C10H11O+ 1 147.0804 -6.56
148.0819 C5H12N2O3+ 1 148.0842 -15.8
149.0222 C8H5O3+ 1 149.0233 -7.38
151.0741 C9H11O2+ 1 151.0754 -8.12
158.0713 C11H10O+ 1 158.0726 -8.24
159.0793 C11H11O+ 1 159.0804 -7.06
161.0938 C11H13O+ 1 161.0961 -14.1
163.0741 C10H11O2+ 1 163.0754 -7.55
172.0867 C12H12O+ 1 172.0883 -8.95
173.0949 C12H13O+ 1 173.0961 -6.78
174.0989 C7H14N2O3+ 1 174.0999 -5.68
175.1113 C12H15O+ 1 175.1117 -2.76
186.1027 C13H14O+ 1 186.1039 -6.69
189.126 C13H17O+ 1 189.1274 -7.52
191.1054 C12H15O2+ 1 191.1067 -6.8
199.11 C14H15O+ 1 199.1117 -8.73
201.1268 C14H17O+ 1 201.1274 -2.98
202.1297 C13[13]CH17O+ 1 202.1308 -5.44
219.1365 C14H19O2+ 1 219.138 -6.48
262.1797 C16H24NO2+ 1 262.1802 -1.67
263.1827 C15[13]CH24NO2+ 1 263.1834 -2.66
280.1909 C16H26NO3+ 1 280.1907 0.53
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
121.0641 50420 154
122.0677 5264 16
129.0689 1880 5
131.0486 1876 5
133.0634 1632 4
135.0432 326324 999
136.0466 26656 81
137.0486 1804 5
137.0586 3000 9
146.0707 3016 9
147.0795 18952 58
148.0819 2088 6
149.0222 2928 8
151.0741 1892 5
158.0713 6332 19
159.0793 69632 213
161.0938 4296 13
163.0741 2228 6
172.0867 2816 8
173.0949 17608 53
174.0989 3064 9
175.1113 1748 5
186.1027 2392 7
189.126 3028 9
191.1054 6380 19
199.11 1776 5
201.1268 74248 227
202.1297 12884 39
219.1365 2468 7
262.1797 55096 168
263.1827 9356 28
280.1909 5140 15
//
