ACCESSION: MSBNK-Eawag-EQ339808
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00ou-9200000000-5d21f9314952c6443941
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 -0.59
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 -0.57
55.0542 C4H7+ 1 55.0542 -0.12
56.0494 C3H6N+ 1 56.0495 -0.64
63.0229 C5H3+ 1 63.0229 0.06
64.0307 C5H4+ 1 64.0308 -0.02
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 -0.18
67.0542 C5H7+ 1 67.0542 -1.14
76.0307 C6H4+ 1 76.0308 -1.07
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 -0.41
79.0542 C6H7+ 1 79.0542 -0.08
81.0335 C5H5O+ 1 81.0335 0.23
81.0698 C6H9+ 1 81.0699 -0.95
89.0386 C7H5+ 1 89.0386 0.38
90.0463 C7H6+ 1 90.0464 -1.24
91.0542 C7H7+ 1 91.0542 -0.07
92.0257 C6H4O+ 1 92.0257 0.04
95.0491 C6H7O+ 1 95.0491 -0.01
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 0.13
104.0619 C8H8+ 1 104.0621 -1.17
105.0335 C7H5O+ 1 105.0335 -0.2
105.0447 C6H5N2+ 1 105.0447 0.05
106.0414 C7H6O+ 1 106.0413 0.79
107.0491 C7H7O+ 1 107.0491 -0.01
115.0542 C9H7+ 1 115.0542 -0.14
116.0618 C9H8+ 1 116.0621 -1.82
121.0648 C8H9O+ 1 121.0648 -0.18
127.0541 C10H7+ 1 127.0542 -1.15
128.0621 C10H8+ 1 128.0621 0.06
129.0697 C10H9+ 1 129.0699 -1.45
131.0491 C9H7O+ 1 131.0491 -0.24
144.057 C10H8O+ 1 144.057 0.16
145.0649 C10H9O+ 1 145.0648 0.4
155.0604 C10H7N2+ 1 155.0604 -0.09
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.0151 920900.4 45
51.0229 3119239.8 155
52.0308 1128576 56
53.0022 183754.4 9
53.0386 2365432.8 118
55.0178 211628.2 10
55.0542 184061 9
56.0494 101159.3 5
63.0229 912170.2 45
64.0307 143128.9 7
65.0386 13703713 684
66.0464 136086.3 6
67.0542 517446.4 25
76.0307 372495.4 18
77.0385 3129451.8 156
78.0464 20005828 999
79.0542 1390954.5 69
81.0335 149564.8 7
81.0698 105099.9 5
89.0386 963959.4 48
90.0463 201460.9 10
91.0542 13293464 663
92.0257 139550.7 6
95.0491 5491774 274
102.0464 762237.2 38
103.0542 1092781 54
104.0619 142220 7
105.0335 174588.4 8
105.0447 2572511.2 128
106.0414 967321.9 48
107.0491 437778.2 21
115.0542 4528944.5 226
116.0618 699773.3 34
121.0648 2341583 116
127.0541 344550.6 17
128.0621 1672543.6 83
129.0697 194059.3 9
131.0491 645109.4 32
144.057 116549.8 5
145.0649 337403.4 16
155.0604 419745 20
//
