ACCESSION: MSBNK-Eawag-EA282105
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 7500
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-c3c71a4ddeb15eb427b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -1.48
84.0808 C5H10N+ 1 84.0808 -0.19
85.0885 C5H11N+ 1 85.0886 -1.65
91.0542 C7H7+ 1 91.0542 -0.29
103.0543 C8H7+ 1 103.0542 0.42
105.0699 C8H9+ 1 105.0699 -0.25
115.054 C9H7+ 1 115.0542 -1.62
117.0698 C9H9+ 1 117.0699 -0.57
129.0699 C10H9+ 1 129.0699 0.03
141.0696 C11H9+ 1 141.0699 -1.82
153.0696 C12H9+ 1 153.0699 -1.74
155.0855 C12H11+ 1 155.0855 -0.5
178.0775 C14H10+ 1 178.0777 -1.13
179.0854 C14H11+ 1 179.0855 -0.88
190.0783 C15H10+ 1 190.0777 3.31
191.0854 C15H11+ 1 191.0855 -0.72
192.0932 C15H12+ 1 192.0934 -0.79
193.1011 C15H13+ 1 193.1012 -0.14
203.0854 C16H11+ 1 203.0855 -0.48
204.0932 C16H12+ 1 204.0934 -0.69
205.101 C16H13+ 1 205.1012 -0.76
207.1174 C16H15+ 1 207.1168 2.62
217.1017 C17H13+ 1 217.1012 2.32
218.1089 C17H14+ 1 218.109 -0.28
231.1166 C18H15+ 1 231.1168 -1.07
233.1323 C18H17+ 1 233.1325 -0.63
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.065 92030.5 48
84.0808 457751 239
85.0885 28394.9 14
91.0542 1912292.8 999
103.0543 65354.6 34
105.0699 1860314.5 971
115.054 126874.7 66
117.0698 1731422.8 904
129.0699 476345.5 248
141.0696 139469.2 72
153.0696 44023.8 22
155.0855 727287 379
178.0775 380480.7 198
179.0854 544541.3 284
190.0783 27717.2 14
191.0854 1421794.6 742
192.0932 221870.2 115
193.1011 265546.7 138
203.0854 381012.8 199
204.0932 499966.6 261
205.101 990165.3 517
207.1174 54589.1 28
217.1017 118527.9 61
218.1089 1146546 598
231.1166 73698.3 38
233.1323 662508.3 346
//
