ACCESSION: MSBNK-Eawag-EQ339806
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-4900000000-d82f2ebd9fe98273b85a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.09
53.0386 C4H5+ 1 53.0386 0.25
55.0543 C4H7+ 1 55.0542 0.61
56.0495 C3H6N+ 1 56.0495 0.97
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 -0.55
77.0385 C6H5+ 1 77.0386 -1.12
78.0463 C6H6+ 1 78.0464 -0.92
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 0.04
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.47
95.0491 C6H7O+ 1 95.0491 -0.01
103.0543 C8H7+ 1 103.0542 0.71
105.0333 C7H5O+ 1 105.0335 -2.2
105.0448 C6H5N2+ 1 105.0447 0.34
105.0698 C8H9+ 1 105.0699 -1.02
106.0413 C7H6O+ 1 106.0413 -0.25
107.0492 C7H7O+ 1 107.0491 0.36
109.0648 C7H9O+ 1 109.0648 0.26
115.0542 C9H7+ 1 115.0542 -0.41
116.0619 C9H8+ 1 116.0621 -0.88
117.0699 C9H9+ 1 117.0699 -0.14
119.0604 C7H7N2+ 1 119.0604 -0.04
121.0648 C8H9O+ 1 121.0648 0.24
128.062 C10H8+ 1 128.0621 -0.17
129.0695 C10H9+ 1 129.0699 -2.53
131.0493 C9H7O+ 1 131.0491 1.36
132.057 C9H8O+ 1 132.057 0.56
133.0647 C9H9O+ 1 133.0648 -0.69
135.0803 C9H11O+ 1 135.0804 -0.82
144.057 C10H8O+ 1 144.057 0.37
145.0648 C10H9O+ 1 145.0648 0.13
147.0805 C10H11O+ 1 147.0804 0.13
155.0601 C10H7N2+ 1 155.0604 -1.96
158.0726 C11H10O+ 1 158.0726 -0.23
159.0805 C11H11O+ 1 159.0804 0.12
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51.0228 187783 2
53.0386 1523091 19
55.0543 659023.4 8
56.0495 124418 1
65.0386 1519487 19
67.0542 777807 9
77.0385 1418928 17
78.0463 1674175.1 21
79.0542 3661802 46
81.0699 5585358 70
91.0543 22228876 281
93.0699 1169489.5 14
95.0491 3011632.2 38
103.0543 178880.2 2
105.0333 96323.7 1
105.0448 1786183.8 22
105.0698 172228 2
106.0413 1463109.2 18
107.0492 552110.9 6
109.0648 1156692.8 14
115.0542 713092.6 9
116.0619 527406.9 6
117.0699 645290.7 8
119.0604 715135 9
121.0648 78831912 999
128.062 530008.7 6
129.0695 722102.4 9
131.0493 170655.9 2
132.057 539873.1 6
133.0647 139839.7 1
135.0803 438546.4 5
144.057 1122405.6 14
145.0648 502675.7 6
147.0805 1668397.5 21
155.0601 191192.5 2
158.0726 478194.4 6
159.0805 520260.6 6
//
