ACCESSION: EA282112
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 -0.96
  70.0652 1 C4H8N+ 70.0651 0.92
  77.0387 1 C6H5+ 77.0386 0.95
  79.0542 1 C6H7+ 79.0542 0.04
  84.0807 1 C5H10N+ 84.0808 -0.31
  85.0885 1 C5H11N+ 85.0886 -0.71
  91.0542 1 C7H7+ 91.0542 -0.07
  103.0542 1 C8H7+ 103.0542 -0.16
  105.0699 1 C8H9+ 105.0699 -0.16
  115.0542 1 C9H7+ 115.0542 -0.49
  117.0699 1 C9H9+ 117.0699 -0.06
  128.0621 1 C10H8+ 128.0621 0.3
  129.0698 1 C10H9+ 129.0699 -0.67
  141.0698 1 C11H9+ 141.0699 -0.26
  142.0773 1 C11H10+ 142.0777 -3.11
  153.0698 1 C12H9+ 153.0699 -0.37
  154.0777 1 C12H10+ 154.0777 -0.27
  155.0605 1 C10H7N2+ 155.0604 0.74
  155.0854 1 C12H11+ 155.0855 -0.62
  165.0696 1 C13H9+ 165.0699 -1.62
  167.0858 1 C13H11+ 167.0855 1.64
  178.0776 1 C14H10+ 178.0777 -0.46
  179.0855 1 C14H11+ 179.0855 -0.32
  189.07 1 C15H9+ 189.0699 0.7
  190.0776 1 C15H10+ 190.0777 -0.8
  191.0855 1 C15H11+ 191.0855 -0.14
  192.0932 1 C15H12+ 192.0934 -0.69
  193.1012 1 C15H13+ 193.1012 -0.09
  202.0778 1 C16H10+ 202.0777 0.44
  203.0855 1 C16H11+ 203.0855 -0.18
  204.0933 1 C16H12+ 204.0934 -0.45
  205.1011 1 C16H13+ 205.1012 -0.52
  215.0856 1 C17H11+ 215.0855 0.29
  216.0935 1 C17H12+ 216.0934 0.55
  217.1011 1 C17H13+ 217.1012 -0.49
  218.1089 1 C17H14+ 218.109 -0.65
  231.117 1 C18H15+ 231.1168 0.79
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0651 63117 51
  70.0652 29335.4 24
  77.0387 20751.3 16
  79.0542 54169.2 44
  84.0807 217692.9 178
  85.0885 31452.1 25
  91.0542 1220603 999
  103.0542 82686.5 67
  105.0699 1053783.4 862
  115.0542 220060.2 180
  117.0699 985486.5 806
  128.0621 47228.8 38
  129.0698 344087.1 281
  141.0698 122733.3 100
  142.0773 11420.4 9
  153.0698 63170.3 51
  154.0777 40197.4 32
  155.0605 45786.9 37
  155.0854 295854.5 242
  165.0696 39022.6 31
  167.0858 12261.9 10
  178.0776 378333.6 309
  179.0855 350671.6 287
  189.07 24661.3 20
  190.0776 145769.2 119
  191.0855 993200.6 812
  192.0932 187010.2 153
  193.1012 97641.8 79
  202.0778 54676.8 44
  203.0855 619479.5 507
  204.0933 409298.9 334
  205.1011 373254.4 305
  215.0856 23620.3 19
  216.0935 40618.1 33
  217.1011 290284.1 237
  218.1089 541773.9 443
  231.117 15781.5 12
