MassBank Record: MSBNK-Eawag-EA282109
ACCESSION: MSBNK-Eawag-EA282109
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-004i-0190000000-42ecf4fcfbd4bd102322
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.96
84.0807 C5H10N+ 1 84.0808 -0.66
91.0542 C7H7+ 1 91.0542 -0.29
105.0699 C8H9+ 1 105.0699 -0.16
117.0698 C9H9+ 1 117.0699 -0.57
129.07 C10H9+ 1 129.0699 0.96
141.0697 C11H9+ 1 141.0699 -1.04
155.0854 C12H11+ 1 155.0855 -0.88
178.0774 C14H10+ 1 178.0777 -1.41
179.0855 C14H11+ 1 179.0855 0.07
191.0855 C15H11+ 1 191.0855 -0.19
193.1008 C15H13+ 1 193.1012 -2.11
205.101 C16H13+ 1 205.1012 -0.76
207.1161 C16H15+ 1 207.1168 -3.7
218.1091 C17H14+ 1 218.109 0.54
233.1325 C18H17+ 1 233.1325 0.06
278.1904 C20H24N+ 1 278.1903 0.27
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
58.0651 37038.5 4
84.0807 87268.6 10
91.0542 435573.5 50
105.0699 441737.2 51
117.0698 496278.7 57
129.07 27070.9 3
141.0697 25100.6 2
155.0854 158967.5 18
178.0774 32680.8 3
179.0855 55651.5 6
191.0855 270098.5 31
193.1008 18796.1 2
205.101 59458.3 6
207.1161 18544.7 2
218.1091 43140.3 5
233.1325 2439499.9 284
278.1904 8570961.3 999
//