ACCESSION: EA282107
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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
  65.0387 1 C5H5+ 65.0386 1.74
  70.0651 1 C4H8N+ 70.0651 -0.79
  77.0386 1 C6H5+ 77.0386 0.56
  79.0543 1 C6H7+ 79.0542 0.93
  84.0808 1 C5H10N+ 84.0808 0.05
  91.0542 1 C7H7+ 91.0542 0.15
  103.0543 1 C8H7+ 103.0542 0.42
  105.0699 1 C8H9+ 105.0699 0.03
  115.0542 1 C9H7+ 115.0542 -0.41
  117.0699 1 C9H9+ 117.0699 -0.14
  128.062 1 C10H8+ 128.0621 -0.4
  129.0699 1 C10H9+ 129.0699 -0.13
  141.0699 1 C11H9+ 141.0699 0.02
  142.0781 1 C11H10+ 142.0777 2.59
  152.0619 1 C12H8+ 152.0621 -1.19
  153.0699 1 C12H9+ 153.0699 0.02
  154.0777 1 C12H10+ 154.0777 -0.01
  155.0603 1 C10H7N2+ 155.0604 -0.74
  155.0854 1 C12H11+ 155.0855 -0.75
  165.07 1 C13H9+ 165.0699 0.57
  178.0777 1 C14H10+ 178.0777 -0.12
  179.0855 1 C14H11+ 179.0855 -0.32
  189.0698 1 C15H9+ 189.0699 -0.46
  190.0776 1 C15H10+ 190.0777 -0.48
  191.0855 1 C15H11+ 191.0855 -0.09
  192.0931 1 C15H12+ 192.0934 -1.57
  193.1007 1 C15H13+ 193.1012 -2.73
  202.0778 1 C16H10+ 202.0777 0.59
  203.0854 1 C16H11+ 203.0855 -0.48
  204.0932 1 C16H12+ 204.0934 -0.94
  205.1011 1 C16H13+ 205.1012 -0.42
  215.0857 1 C17H11+ 215.0855 0.62
  216.0933 1 C17H12+ 216.0934 -0.05
  217.1011 1 C17H13+ 217.1012 -0.31
  218.109 1 C17H14+ 218.109 -0.15
  231.1158 1 C18H15+ 231.1168 -4.31
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0651 77646.3 48
  65.0387 26211.5 16
  70.0651 54333 34
  77.0386 90708.9 56
  79.0543 180542.5 113
  84.0808 210159 131
  91.0542 1591188.2 999
  103.0543 195930 123
  105.0699 999126.2 627
  115.0542 614722.1 385
  117.0699 968886.2 608
  128.062 228458 143
  129.0699 394591.4 247
  141.0699 182389.4 114
  142.0781 20282 12
  152.0619 27047.4 16
  153.0699 137767 86
  154.0777 84900.1 53
  155.0603 154677.5 97
  155.0854 167623.4 105
  165.07 148877.9 93
  178.0777 791511.5 496
  179.0855 297235.7 186
  189.0698 146456.5 91
  190.0776 359374.5 225
  191.0855 1092136.5 685
  192.0931 175801.7 110
  193.1007 45295.9 28
  202.0778 297059.1 186
  203.0854 1169499 734
  204.0932 363346 228
  205.1011 186925.5 117
  215.0857 111618.7 70
  216.0933 73905 46
  217.1011 591796.1 371
  218.109 237186.9 148
  231.1158 21827.6 13
