ACCESSION: MSBNK-Athens_Univ-AU201504
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 2015
CH$NAME: N-Bisdesmethyl Tramadol
CH$NAME: BRN 2851491
CH$NAME: 2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H21NO2
CH$EXACT_MASS: 235.1572289
CH$SMILES: COC1=CC=CC(=C1)C1(O)CCCCC1CN
CH$IUPAC: InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3
CH$LINK: CAS
931115-27-4
CH$LINK: PUBCHEM
CID:3056578
CH$LINK: INCHIKEY
QNPPIKMBCJUUTG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2317896
CH$LINK: COMPTOX
DTXSID40891510
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$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 236.1638
MS$FOCUSED_ION: PRECURSOR_M/Z 236.1645
MS$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: splash10-00di-0900000000-87fe366c77680558dc04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.28
117.0687 C9H9+ 1 117.0699 -10.27
121.064 C8H9O+ 1 121.0648 -6.88
122.0672 C7[13]CH9O+ 1 122.0682 -8.19
128.0615 C10H8+ 1 128.0621 -4.01
129.0695 C10H9+ 1 129.0699 -3.29
131.0477 C9H7O+ 1 131.0491 -10.74
132.0564 C9H8O+ 1 132.057 -4.41
135.079 C9H11O+ 1 135.0804 -10.56
144.0559 C10H8O+ 1 144.057 -7.57
145.0633 C10H9O+ 1 145.0648 -10.47
147.0792 C10H11O+ 1 147.0804 -8.6
148.0814 C5H12N2O3+ 1 148.0842 -18.99
158.0713 C11H10O+ 1 158.0726 -8.49
159.0788 C11H11O+ 1 159.0804 -10.2
160.0873 C11H12O+ 1 160.0883 -6.17
173.0942 C12H13O+ 1 173.0961 -10.88
189.126 C13H17O+ 1 189.1274 -7.32
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
115.0537 384 10
117.0687 500 13
121.064 38308 999
122.0672 4704 122
128.0615 644 16
129.0695 664 17
131.0477 532 13
132.0564 528 13
135.079 456 11
144.0559 924 24
145.0633 1124 29
147.0792 3044 79
148.0814 520 13
158.0713 692 18
159.0788 1196 31
160.0873 692 18
173.0942 316 8
189.126 1008 26
//
