ACCESSION: MSBNK-Athens_Univ-AU208505
RECORD_TITLE: Tramadol N-Oxide; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$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: splash10-0079-0900000000-babb0b170f6d581bdae0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0493 C7H7O+ 1 107.0491 1.38
115.0536 C9H7+ 1 115.0542 -5.49
116.0606 C9H8+ 1 116.0621 -12.15
117.0694 C9H9+ 1 117.0699 -4.03
118.039 C8H6O+ 1 118.0413 -19.68
119.0481 C8H7O+ 1 119.0491 -8.44
119.0843 C9H11+ 1 119.0855 -10.18
120.0555 C8H8O+ 1 120.057 -12.51
121.0639 C8H9O+ 1 121.0648 -7.14
122.0677 C7[13]CH9O+ 1 122.0682 -4.1
126.0455 C10H6+ 1 126.0464 -6.84
127.0532 C10H7+ 1 127.0542 -8.12
130.0408 C9H6O+ 1 130.0413 -4.18
130.0741 C5H10N2O2+ 1 130.0737 3.09
131.0479 C9H7O+ 1 131.0491 -9.68
131.0844 C10H11+ 1 131.0855 -8.26
132.0551 C9H8O+ 1 132.057 -14.04
133.0631 C9H9O+ 1 133.0648 -12.56
134.0702 C9H10O+ 1 134.0726 -17.77
135.0429 C8H7O2+ 1 135.0441 -8.64
135.0795 C9H11O+ 1 135.0804 -6.8
136.0464 C3H8N2O4+ 1 136.0479 -10.56
136.0825 C4H12N2O3+ 1 136.0842 -12.63
141.0684 C11H9+ 1 141.0699 -10.56
142.0757 C11H10+ 1 142.0777 -14.07
143.0479 C10H7O+ 1 143.0491 -8.41
143.0843 C11H11+ 1 143.0855 -8.58
146.0701 C10H10O+ 1 146.0726 -17.18
147.0789 C10H11O+ 1 147.0804 -10.39
148.0838 C5H12N2O3+ 1 148.0842 -3.15
149.0219 C8H5O3+ 1 149.0233 -9.84
152.0607 C12H8+ 1 152.0621 -9.11
153.0685 C12H9+ 1 153.0699 -8.8
154.0756 C12H10+ 1 154.0777 -13.33
155.0589 C7H9NO3+ 1 155.0577 8
155.0831 C12H11+ 1 155.0855 -15.7
157.0634 C11H9O+ 1 157.0648 -8.75
160.0857 C11H12O+ 1 160.0883 -16.23
161.091 C6H13N2O3+ 1 161.0921 -6.9
165.0698 C13H9+ 1 165.0699 -0.62
167.0836 C13H11+ 1 167.0855 -11.53
169.0635 C12H9O+ 1 169.0648 -7.65
169.0763 C8H11NO3+ 1 169.0733 17.5
169.0987 C13H13+ 1 169.1012 -14.55
170.1067 C13H14+ 1 170.109 -13.61
171.0792 C12H11O+ 1 171.0804 -6.99
172.0866 C12H12O+ 1 172.0883 -9.93
173.0948 C12H13O+ 1 173.0961 -7.23
175.1085 C12H15O+ 1 175.1117 -18.73
184.0868 C13H12O+ 1 184.0883 -8.03
185.094 C13H13O+ 1 185.0961 -11.12
186.1019 C13H14O+ 1 186.1039 -11.06
187.1078 C8H15N2O3+ 2 187.1077 0.63
201.1263 C14H17O+ 1 201.1274 -5.61
202.1297 C13[13]CH17O+ 1 202.1308 -5.44
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
107.0493 404 9
115.0536 9092 210
116.0606 3036 70
117.0694 2664 61
118.039 392 9
119.0481 356 8
119.0843 488 11
120.0555 484 11
121.0639 34388 794
122.0677 4108 94
126.0455 528 12
127.0532 2844 65
130.0408 1408 32
130.0741 1936 44
131.0479 4716 108
131.0844 672 15
132.0551 2852 65
133.0631 1352 31
134.0702 348 8
135.0429 43224 999
135.0795 4520 104
136.0464 3904 90
136.0825 560 12
141.0684 4188 96
142.0757 1608 37
143.0479 1508 34
143.0843 1636 37
146.0701 4260 98
147.0789 6400 147
148.0838 792 18
149.0219 752 17
152.0607 916 21
153.0685 888 20
154.0756 440 10
155.0589 4124 95
155.0831 1296 29
157.0634 3344 77
160.0857 10512 242
161.091 1772 40
165.0698 344 7
167.0836 412 9
169.0635 328 7
169.0763 408 9
169.0987 548 12
170.1067 316 7
171.0792 4588 106
172.0866 3916 90
173.0948 5188 119
175.1085 356 8
184.0868 880 20
185.094 532 12
186.1019 1856 42
187.1078 308 7
201.1263 868 20
202.1297 304 7
//
