ACCESSION: MSBNK-Eawag-EA282113
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2821
CH$NAME: Amitriptyline
CH$NAME: 3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H23N
CH$EXACT_MASS: 277.1830
CH$SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
CH$LINK: CAS
50-48-6
CH$LINK: CHEBI
2666
CH$LINK: KEGG
D07448
CH$LINK: PUBCHEM
CID:2160
CH$LINK: INCHIKEY
KRMDCWKBEZIMAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2075
CH$LINK: COMPTOX
DTXSID7022594
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 30000
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 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.1914
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0fr6-2930000000-fba97ca65c4bf1940385
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.44
65.0386 C5H5+ 1 65.0386 -0.1
70.0651 C4H8N+ 1 70.0651 0.2
72.0805 C4H10N+ 1 72.0808 -3.27
77.0386 C6H5+ 1 77.0386 0.43
79.0542 C6H7+ 1 79.0542 0.17
84.0808 C5H10N+ 1 84.0808 0.05
85.0886 C5H11N+ 1 85.0886 0.34
91.0543 C7H7+ 1 91.0542 0.48
103.0542 C8H7+ 1 103.0542 -0.06
105.0699 C8H9+ 1 105.0699 0.22
115.0542 C9H7+ 1 115.0542 0.2
117.0699 C9H9+ 1 117.0699 0.11
128.0621 C10H8+ 1 128.0621 0.14
129.0699 C10H9+ 1 129.0699 0.03
141.0699 C11H9+ 1 141.0699 0.02
142.0776 C11H10+ 1 142.0777 -0.5
152.062 C12H8+ 1 152.0621 -0.08
153.0699 C12H9+ 1 153.0699 0.22
154.0777 C12H10+ 1 154.0777 0.18
155.0604 C10H7N2+ 1 155.0604 -0.09
155.0855 C12H11+ 1 155.0855 -0.43
165.0699 C13H9+ 1 165.0699 -0.04
167.0852 C13H11+ 1 167.0855 -1.9
178.0777 C14H10+ 1 178.0777 0.1
179.0855 C14H11+ 1 179.0855 -0.09
189.0699 C15H9+ 1 189.0699 0.12
190.0777 C15H10+ 1 190.0777 0.15
191.0856 C15H11+ 1 191.0855 0.17
192.0933 C15H12+ 1 192.0934 -0.11
193.1013 C15H13+ 1 193.1012 0.79
202.0778 C16H10+ 1 202.0777 0.29
203.0856 C16H11+ 1 203.0855 0.21
204.0933 C16H12+ 1 204.0934 -0.06
205.1012 C16H13+ 1 205.1012 -0.08
215.0855 C17H11+ 1 215.0855 0.02
216.0935 C17H12+ 1 216.0934 0.64
217.1012 C17H13+ 1 217.1012 0.06
218.109 C17H14+ 1 218.109 -0.1
233.1329 C18H17+ 1 233.1325 1.9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
58.0651 50398.1 46
65.0386 9637.2 8
70.0651 36016.2 33
72.0805 6593.4 6
77.0386 50719.1 46
79.0542 94873.4 87
84.0808 119843.4 109
85.0886 10155.6 9
91.0543 1089197.7 999
103.0542 150619.9 138
105.0699 657601.2 603
115.0542 410600.4 376
117.0699 648551 594
128.0621 143502.8 131
129.0699 290471.3 266
141.0699 145081.2 133
142.0776 19597.8 17
152.062 15376.6 14
153.0699 89401.1 81
154.0777 40665.2 37
155.0604 90039.6 82
155.0855 115720.6 106
165.0699 106851.2 98
167.0852 8491.1 7
178.0777 566329.3 519
179.0855 200360.2 183
189.0699 122375.7 112
190.0777 225746.7 207
191.0856 763047.9 699
192.0933 115213.7 105
193.1013 29206.7 26
202.0778 182632.5 167
203.0856 781447.5 716
204.0933 263478.6 241
205.1012 109276.3 100
215.0855 72694.3 66
216.0935 40336.5 36
217.1012 405615.1 372
218.109 157402.4 144
233.1329 6246.4 5
//
