ACCESSION: MSBNK-Eawag-EA282112
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-05mo-2930000000-9493535ee63a9a708527
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.96
70.0652 C4H8N+ 1 70.0651 0.92
77.0387 C6H5+ 1 77.0386 0.95
79.0542 C6H7+ 1 79.0542 0.04
84.0807 C5H10N+ 1 84.0808 -0.31
85.0885 C5H11N+ 1 85.0886 -0.71
91.0542 C7H7+ 1 91.0542 -0.07
103.0542 C8H7+ 1 103.0542 -0.16
105.0699 C8H9+ 1 105.0699 -0.16
115.0542 C9H7+ 1 115.0542 -0.49
117.0699 C9H9+ 1 117.0699 -0.06
128.0621 C10H8+ 1 128.0621 0.3
129.0698 C10H9+ 1 129.0699 -0.67
141.0698 C11H9+ 1 141.0699 -0.26
142.0773 C11H10+ 1 142.0777 -3.11
153.0698 C12H9+ 1 153.0699 -0.37
154.0777 C12H10+ 1 154.0777 -0.27
155.0605 C10H7N2+ 1 155.0604 0.74
155.0854 C12H11+ 1 155.0855 -0.62
165.0696 C13H9+ 1 165.0699 -1.62
167.0858 C13H11+ 1 167.0855 1.64
178.0776 C14H10+ 1 178.0777 -0.46
179.0855 C14H11+ 1 179.0855 -0.32
189.07 C15H9+ 1 189.0699 0.7
190.0776 C15H10+ 1 190.0777 -0.8
191.0855 C15H11+ 1 191.0855 -0.14
192.0932 C15H12+ 1 192.0934 -0.69
193.1012 C15H13+ 1 193.1012 -0.09
202.0778 C16H10+ 1 202.0777 0.44
203.0855 C16H11+ 1 203.0855 -0.18
204.0933 C16H12+ 1 204.0934 -0.45
205.1011 C16H13+ 1 205.1012 -0.52
215.0856 C17H11+ 1 215.0855 0.29
216.0935 C17H12+ 1 216.0934 0.55
217.1011 C17H13+ 1 217.1012 -0.49
218.1089 C17H14+ 1 218.109 -0.65
231.117 C18H15+ 1 231.1168 0.79
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
58.0651 63117 51
70.0652 29335.4 24
77.0387 20751.3 16
79.0542 54169.2 44
84.0807 217692.9 178
85.0885 31452.1 25
91.0542 1220603 999
103.0542 82686.5 67
105.0699 1053783.4 862
115.0542 220060.2 180
117.0699 985486.5 806
128.0621 47228.8 38
129.0698 344087.1 281
141.0698 122733.3 100
142.0773 11420.4 9
153.0698 63170.3 51
154.0777 40197.4 32
155.0605 45786.9 37
155.0854 295854.5 242
165.0696 39022.6 31
167.0858 12261.9 10
178.0776 378333.6 309
179.0855 350671.6 287
189.07 24661.3 20
190.0776 145769.2 119
191.0855 993200.6 812
192.0932 187010.2 153
193.1012 97641.8 79
202.0778 54676.8 44
203.0855 619479.5 507
204.0933 409298.9 334
205.1011 373254.4 305
215.0856 23620.3 19
216.0935 40618.1 33
217.1011 290284.1 237
218.1089 541773.9 443
231.117 15781.5 12
//
