ACCESSION: EA282113
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0651 1 C3H8N+ 58.0651 -0.44
  65.0386 1 C5H5+ 65.0386 -0.1
  70.0651 1 C4H8N+ 70.0651 0.2
  72.0805 1 C4H10N+ 72.0808 -3.27
  77.0386 1 C6H5+ 77.0386 0.43
  79.0542 1 C6H7+ 79.0542 0.17
  84.0808 1 C5H10N+ 84.0808 0.05
  85.0886 1 C5H11N+ 85.0886 0.34
  91.0543 1 C7H7+ 91.0542 0.48
  103.0542 1 C8H7+ 103.0542 -0.06
  105.0699 1 C8H9+ 105.0699 0.22
  115.0542 1 C9H7+ 115.0542 0.2
  117.0699 1 C9H9+ 117.0699 0.11
  128.0621 1 C10H8+ 128.0621 0.14
  129.0699 1 C10H9+ 129.0699 0.03
  141.0699 1 C11H9+ 141.0699 0.02
  142.0776 1 C11H10+ 142.0777 -0.5
  152.062 1 C12H8+ 152.0621 -0.08
  153.0699 1 C12H9+ 153.0699 0.22
  154.0777 1 C12H10+ 154.0777 0.18
  155.0604 1 C10H7N2+ 155.0604 -0.09
  155.0855 1 C12H11+ 155.0855 -0.43
  165.0699 1 C13H9+ 165.0699 -0.04
  167.0852 1 C13H11+ 167.0855 -1.9
  178.0777 1 C14H10+ 178.0777 0.1
  179.0855 1 C14H11+ 179.0855 -0.09
  189.0699 1 C15H9+ 189.0699 0.12
  190.0777 1 C15H10+ 190.0777 0.15
  191.0856 1 C15H11+ 191.0855 0.17
  192.0933 1 C15H12+ 192.0934 -0.11
  193.1013 1 C15H13+ 193.1012 0.79
  202.0778 1 C16H10+ 202.0777 0.29
  203.0856 1 C16H11+ 203.0855 0.21
  204.0933 1 C16H12+ 204.0934 -0.06
  205.1012 1 C16H13+ 205.1012 -0.08
  215.0855 1 C17H11+ 215.0855 0.02
  216.0935 1 C17H12+ 216.0934 0.64
  217.1012 1 C17H13+ 217.1012 0.06
  218.109 1 C17H14+ 218.109 -0.1
  233.1329 1 C18H17+ 233.1325 1.9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  58.0651 50398.1 46
  65.0386 9637.2 8
  70.0651 36016.2 33
  72.0805 6593.4 6
  77.0386 50719.1 46
  79.0542 94873.4 87
  84.0808 119843.4 109
  85.0886 10155.6 9
  91.0543 1089197.7 999
  103.0542 150619.9 138
  105.0699 657601.2 603
  115.0542 410600.4 376
  117.0699 648551 594
  128.0621 143502.8 131
  129.0699 290471.3 266
  141.0699 145081.2 133
  142.0776 19597.8 17
  152.062 15376.6 14
  153.0699 89401.1 81
  154.0777 40665.2 37
  155.0604 90039.6 82
  155.0855 115720.6 106
  165.0699 106851.2 98
  167.0852 8491.1 7
  178.0777 566329.3 519
  179.0855 200360.2 183
  189.0699 122375.7 112
  190.0777 225746.7 207
  191.0856 763047.9 699
  192.0933 115213.7 105
  193.1013 29206.7 26
  202.0778 182632.5 167
  203.0856 781447.5 716
  204.0933 263478.6 241
  205.1012 109276.3 100
  215.0855 72694.3 66
  216.0935 40336.5 36
  217.1012 405615.1 372
  218.109 157402.4 144
  233.1329 6246.4 5
