ACCESSION: MSBNK-Eawag-EA282111
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-0aou-2940000000-853a0f18213b600d48ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.79
70.0651 C4H8N+ 1 70.0651 -0.51
72.0808 C4H10N+ 1 72.0808 -0.08
79.0542 C6H7+ 1 79.0542 -0.84
84.0808 C5H10N+ 1 84.0808 0.05
85.0886 C5H11N+ 1 85.0886 -0.48
91.0542 C7H7+ 1 91.0542 0.26
103.0543 C8H7+ 1 103.0542 1
105.0699 C8H9+ 1 105.0699 0.22
115.0542 C9H7+ 1 115.0542 -0.14
117.0699 C9H9+ 1 117.0699 0.28
129.0699 C10H9+ 1 129.0699 -0.21
141.0699 C11H9+ 1 141.0699 0.09
153.0699 C12H9+ 1 153.0699 0.35
154.077 C12H10+ 1 154.0777 -4.81
155.0855 C12H11+ 1 155.0855 -0.43
165.0694 C13H9+ 1 165.0699 -2.89
178.0777 C14H10+ 1 178.0777 -0.23
179.0855 C14H11+ 1 179.0855 -0.26
190.0775 C15H10+ 1 190.0777 -0.96
191.0855 C15H11+ 1 191.0855 0.07
192.0933 C15H12+ 1 192.0934 -0.01
193.1012 C15H13+ 1 193.1012 0.33
203.0856 C16H11+ 1 203.0855 0.46
204.0934 C16H12+ 1 204.0934 0.04
205.1012 C16H13+ 1 205.1012 -0.08
207.1169 C16H15+ 1 207.1168 0.21
215.0863 C17H11+ 1 215.0855 3.73
216.093 C17H12+ 1 216.0934 -1.81
217.1016 C17H13+ 1 217.1012 1.72
218.109 C17H14+ 1 218.109 -0.15
231.1166 C18H15+ 1 231.1168 -0.81
233.1324 C18H17+ 1 233.1325 -0.5
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
58.0651 64067.3 45
70.0651 34060.8 24
72.0808 12640.5 8
79.0542 26722.6 19
84.0808 331307.3 235
85.0886 32824.9 23
91.0542 1404670.5 999
103.0543 41538.7 29
105.0699 1300749.9 925
115.0542 81591.5 58
117.0699 1261395.7 897
129.0699 330713.8 235
141.0699 114389.2 81
153.0699 32807.6 23
154.077 10430.8 7
155.0855 495914.6 352
165.0694 18197.7 12
178.0777 314432.3 223
179.0855 334778.4 238
190.0775 30054.7 21
191.0855 1076856.7 765
192.0933 132759.1 94
193.1012 155790.7 110
203.0856 225822.6 160
204.0934 297620.9 211
205.1012 693748.7 493
207.1169 45234.9 32
215.0863 8972.6 6
216.093 27024.7 19
217.1016 59463.1 42
218.109 851259.5 605
231.1166 51789.9 36
233.1324 454528.4 323
//
