ACCESSION: EA282111
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 2075
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0651 1 C3H8N+ 58.0651 -0.79
  70.0651 1 C4H8N+ 70.0651 -0.51
  72.0808 1 C4H10N+ 72.0808 -0.08
  79.0542 1 C6H7+ 79.0542 -0.84
  84.0808 1 C5H10N+ 84.0808 0.05
  85.0886 1 C5H11N+ 85.0886 -0.48
  91.0542 1 C7H7+ 91.0542 0.26
  103.0543 1 C8H7+ 103.0542 1
  105.0699 1 C8H9+ 105.0699 0.22
  115.0542 1 C9H7+ 115.0542 -0.14
  117.0699 1 C9H9+ 117.0699 0.28
  129.0699 1 C10H9+ 129.0699 -0.21
  141.0699 1 C11H9+ 141.0699 0.09
  153.0699 1 C12H9+ 153.0699 0.35
  154.077 1 C12H10+ 154.0777 -4.81
  155.0855 1 C12H11+ 155.0855 -0.43
  165.0694 1 C13H9+ 165.0699 -2.89
  178.0777 1 C14H10+ 178.0777 -0.23
  179.0855 1 C14H11+ 179.0855 -0.26
  190.0775 1 C15H10+ 190.0777 -0.96
  191.0855 1 C15H11+ 191.0855 0.07
  192.0933 1 C15H12+ 192.0934 -0.01
  193.1012 1 C15H13+ 193.1012 0.33
  203.0856 1 C16H11+ 203.0855 0.46
  204.0934 1 C16H12+ 204.0934 0.04
  205.1012 1 C16H13+ 205.1012 -0.08
  207.1169 1 C16H15+ 207.1168 0.21
  215.0863 1 C17H11+ 215.0855 3.73
  216.093 1 C17H12+ 216.0934 -1.81
  217.1016 1 C17H13+ 217.1012 1.72
  218.109 1 C17H14+ 218.109 -0.15
  231.1166 1 C18H15+ 231.1168 -0.81
  233.1324 1 C18H17+ 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
