ACCESSION: MSBNK-Eawag-EA282114
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-001i-1690000000-99ea606fc86c8400c4ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0807 C5H10N+ 1 84.0808 -0.31
  91.0542 C7H7+ 1 91.0542 0.04
  103.0542 C8H7+ 1 103.0542 -0.06
  105.0699 C8H9+ 1 105.0699 -0.06
  115.0542 C9H7+ 1 115.0542 -0.58
  117.0699 C9H9+ 1 117.0699 -0.14
  129.0699 C10H9+ 1 129.0699 -0.21
  141.0698 C11H9+ 1 141.0699 -0.54
  155.0855 C12H11+ 1 155.0855 -0.37
  178.0776 C14H10+ 1 178.0777 -0.63
  179.0855 C14H11+ 1 179.0855 -0.37
  191.0855 C15H11+ 1 191.0855 -0.24
  193.101 C15H13+ 1 193.1012 -0.66
  204.0937 C16H12+ 1 204.0934 1.51
  205.1012 C16H13+ 1 205.1012 -0.08
  207.1167 C16H15+ 1 207.1168 -0.56
  217.1012 C17H13+ 1 217.1012 0.06
  218.1089 C17H14+ 1 218.109 -0.38
  231.1166 C18H15+ 1 231.1168 -1.15
  233.1326 C18H17+ 1 233.1325 0.36
  278.1913 C20H24N+ 1 278.1903 3.61
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  84.0807 77443 16
  91.0542 752002.7 159
  103.0542 15901.1 3
  105.0699 841233.1 178
  115.0542 31410 6
  117.0699 1015142.5 215
  129.0699 40828.1 8
  141.0698 78186.3 16
  155.0855 556700.6 118
  178.0776 53239.1 11
  179.0855 114004.6 24
  191.0855 641116.3 136
  193.101 39481.3 8
  204.0937 10240.8 2
  205.1012 119202.2 25
  207.1167 77303.9 16
  217.1012 8789.5 1
  218.1089 93514.2 19
  231.1166 11536.7 2
  233.1326 4703124.9 999
  278.1913 13485.9 2
//