ACCESSION: MSBNK-Eawag-EQ339809
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3398
CH$NAME: N-Bisdesmethyl Tramadol
CH$NAME: 2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H21NO2
CH$EXACT_MASS: 235.15723
CH$SMILES: COC1=CC=CC(=C1)C2(CCCCC2CN)O
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
541505-91-3
CH$LINK: PUBCHEM
CID:3056578
CH$LINK: INCHIKEY
QNPPIKMBCJUUTG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2317896
CH$LINK: COMPTOX
DTXSID40891510
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.1644
MS$FOCUSED_ION: PRECURSOR_M/Z 236.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0fvi-9100000000-131c82e7a7e6e03076f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.66
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 -0.2
63.0229 C5H3+ 1 63.0229 -0.1
64.0306 C5H4+ 1 64.0308 -2.21
65.0386 C5H5+ 1 65.0386 -0.1
66.0463 C5H6+ 1 66.0464 -0.93
67.0541 C5H7+ 1 67.0542 -1.44
76.0308 C6H4+ 1 76.0308 0.9
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 -0.15
79.0541 C6H7+ 1 79.0542 -1.22
81.0333 C5H5O+ 1 81.0335 -1.74
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 0.26
95.0491 C6H7O+ 1 95.0491 -0.12
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 -0.16
104.0619 C8H8+ 1 104.0621 -1.07
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0413 C7H6O+ 1 106.0413 0.32
107.0491 C7H7O+ 1 107.0491 -0.01
115.0542 C9H7+ 1 115.0542 0.12
116.062 C9H8+ 1 116.0621 -0.53
121.0648 C8H9O+ 1 121.0648 -0.09
126.0465 C10H6+ 1 126.0464 0.54
127.0543 C10H7+ 1 127.0542 0.42
128.0621 C10H8+ 1 128.0621 0.69
131.0492 C9H7O+ 1 131.0491 0.22
155.0603 C10H7N2+ 1 155.0604 -0.61
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
50.0151 2842597.2 173
51.023 5612031.5 341
52.0308 3306874 201
53.0022 690441.7 42
53.0386 2203244.8 134
55.0178 181359.2 11
63.0229 2605872 158
64.0306 398854.4 24
65.0386 11965051 728
66.0463 375056.5 22
67.0541 122786.9 7
75.0228 187206.5 11
76.0308 631739.8 38
77.0385 2559981.8 155
78.0464 16408484 999
79.0541 539523.6 32
81.0333 138076.8 8
89.0385 1616172.4 98
90.0464 141509.3 8
91.0542 5473192.5 333
95.0491 4095715.5 249
102.0464 1262528.9 76
103.0542 939231.3 57
104.0619 97866 5
105.0447 2542126.5 154
106.0413 163245.3 9
107.0491 208907.2 12
115.0542 4663932 283
116.062 220823.5 13
121.0648 165029.6 10
126.0465 159761.3 9
127.0543 339810.6 20
128.0621 1566442.8 95
131.0492 175938 10
155.0603 152358.6 9
//
