ACCESSION: MSBNK-Eawag-EQ339805
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-2900000000-3cc11da8fc36aad37a17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.5
55.0542 C4H7+ 1 55.0542 -0.67
65.0385 C5H5+ 1 65.0386 -1.48
67.0542 C5H7+ 1 67.0542 0.2
77.0384 C6H5+ 1 77.0386 -2.42
78.0463 C6H6+ 1 78.0464 -1.69
79.0542 C6H7+ 1 79.0542 -0.59
81.0699 C6H9+ 1 81.0699 -0.08
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.14
95.0491 C6H7O+ 1 95.0491 -0.12
105.0448 C6H5N2+ 1 105.0447 0.91
105.0699 C8H9+ 1 105.0699 0.6
106.0413 C7H6O+ 1 106.0413 -0.34
107.0491 C7H7O+ 1 107.0491 -0.2
109.0648 C7H9O+ 1 109.0648 0.35
115.0543 C9H7+ 1 115.0542 0.38
117.0698 C9H9+ 1 117.0699 -0.4
119.0603 C7H7N2+ 1 119.0604 -0.29
121.0648 C8H9O+ 1 121.0648 -0.01
129.0699 C10H9+ 1 129.0699 0.1
132.0569 C9H8O+ 1 132.057 -0.27
133.0645 C9H9O+ 1 133.0648 -2.49
135.0804 C9H11O+ 1 135.0804 -0.53
144.057 C10H8O+ 1 144.057 0.23
145.0647 C10H9O+ 1 145.0648 -0.49
147.0804 C10H11O+ 1 147.0804 -0.28
158.0727 C11H10O+ 1 158.0726 0.34
159.0804 C11H11O+ 1 159.0804 -0.2
160.0885 C11H12O+ 1 160.0883 1.65
173.0963 C12H13O+ 1 173.0961 1.44
189.1276 C13H17O+ 1 189.1274 0.94
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0386 746118.4 6
55.0542 761455.2 6
65.0385 209225.2 1
67.0542 695434.6 5
77.0384 598708.1 5
78.0463 612041.2 5
79.0542 3088180.5 26
81.0699 10540117 90
91.0542 11510548 98
93.0699 2035404.4 17
95.0491 1203909.8 10
105.0448 828941.1 7
105.0699 205481.2 1
106.0413 637794.5 5
107.0491 575338.2 4
109.0648 1238977.4 10
115.0543 384346.2 3
117.0698 559905.1 4
119.0603 708743.6 6
121.0648 116833464 999
129.0699 563154.1 4
132.0569 465981.8 3
133.0645 130230.9 1
135.0804 702036.6 6
144.057 991509.6 8
145.0647 425332.5 3
147.0804 4200953 35
158.0727 526609.4 4
159.0804 863441.1 7
160.0885 446017.4 3
173.0963 134715.2 1
189.1276 980973.8 8
//
