ACCESSION: MSBNK-Eawag-EQ339807
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0096-9400000000-67c29d6205a362d96c4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 0.26
52.0308 C4H4+ 1 52.0308 0.55
53.0386 C4H5+ 1 53.0386 0.44
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 -0.1
63.0228 C5H3+ 1 63.0229 -1.69
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.18
67.0542 C5H7+ 1 67.0542 -0.1
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 -0.34
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.04
89.0387 C7H5+ 1 89.0386 1.16
90.0463 C7H6+ 1 90.0464 -0.68
91.0543 C7H7+ 1 91.0542 0.37
92.0257 C6H4O+ 1 92.0257 0.26
93.0699 C7H9+ 1 93.0699 0.57
95.0491 C6H7O+ 1 95.0491 -0.01
102.0464 C8H6+ 1 102.0464 0.38
103.0542 C8H7+ 1 103.0542 -0.26
104.062 C8H8+ 1 104.0621 -0.21
105.0447 C6H5N2+ 1 105.0447 0.24
105.07 C8H9+ 1 105.0699 0.79
106.0413 C7H6O+ 1 106.0413 0.32
107.049 C7H7O+ 1 107.0491 -1.04
109.0648 C7H9O+ 1 109.0648 0.26
115.0543 C9H7+ 1 115.0542 0.46
116.062 C9H8+ 1 116.0621 -0.45
117.07 C9H9+ 1 117.0699 0.71
119.0604 C7H7N2+ 1 119.0604 0.3
121.0648 C8H9O+ 1 121.0648 0.24
127.0545 C10H7+ 1 127.0542 2.39
128.062 C10H8+ 1 128.0621 -0.64
129.0699 C10H9+ 1 129.0699 0.1
131.0491 C9H7O+ 1 131.0491 -0.24
132.0569 C9H8O+ 1 132.057 -0.58
144.0569 C10H8O+ 1 144.057 -0.53
145.0647 C10H9O+ 1 145.0648 -0.49
147.0806 C10H11O+ 1 147.0804 0.94
155.0606 C10H7N2+ 1 155.0604 1.65
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
50.0151 113334.3 3
51.0229 1520449.5 51
52.0308 120239.6 4
53.0386 3120335.5 105
55.0178 216053 7
55.0542 217230.9 7
56.0495 111980.1 3
63.0228 123809.2 4
65.0386 9176429 309
66.0464 167937.2 5
67.0542 625894.2 21
77.0385 3878757.8 130
78.0464 12740716 429
79.0542 3504143.8 118
81.0335 120283.7 4
81.0699 1665158.4 56
89.0387 397698.6 13
90.0463 220947.6 7
91.0543 29609460 999
92.0257 96887 3
93.0699 406600.3 13
95.0491 6570666 221
102.0464 441234.7 14
103.0542 918837.2 31
104.062 498872.2 16
105.0447 3772890 127
105.07 372274.9 12
106.0413 2572895 86
107.049 663460.3 22
109.0648 345981.6 11
115.0543 3433159.2 115
116.062 1024434.3 34
117.07 548864.8 18
119.0604 196025 6
121.0648 21069810 710
127.0545 122002.6 4
128.062 1262268.2 42
129.0699 769483.2 25
131.0491 810954.2 27
132.0569 176265 5
144.0569 742014.1 25
145.0647 356840.7 12
147.0806 113644.6 3
155.0606 382787.3 12
//
