ACCESSION: EA282106
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 -0.1
  70.0651 1 C4H8N+ 70.0651 -0.08
  72.0807 1 C4H10N+ 72.0808 -0.91
  77.0385 1 C6H5+ 77.0386 -0.73
  79.0543 1 C6H7+ 79.0542 1.43
  84.0808 1 C5H10N+ 84.0808 0.65
  85.0888 1 C5H11N+ 85.0886 2.93
  91.0543 1 C7H7+ 91.0542 0.59
  103.0543 1 C8H7+ 103.0542 0.91
  105.0699 1 C8H9+ 105.0699 0.41
  115.0542 1 C9H7+ 115.0542 -0.14
  117.0699 1 C9H9+ 117.0699 0.28
  128.0622 1 C10H8+ 128.0621 1.08
  129.07 1 C10H9+ 129.0699 0.57
  141.0699 1 C11H9+ 141.0699 0.24
  142.0782 1 C11H10+ 142.0777 3.86
  153.0701 1 C12H9+ 153.0699 1.13
  154.0778 1 C12H10+ 154.0777 0.9
  155.0603 1 C10H7N2+ 155.0604 -0.61
  155.0855 1 C12H11+ 155.0855 0.09
  165.07 1 C13H9+ 165.0699 0.57
  178.0778 1 C14H10+ 178.0777 0.66
  179.0855 1 C14H11+ 179.0855 -0.04
  189.0693 1 C15H9+ 189.0699 -3.05
  190.0777 1 C15H10+ 190.0777 -0.22
  191.0856 1 C15H11+ 191.0855 0.12
  192.0932 1 C15H12+ 192.0934 -0.58
  193.1014 1 C15H13+ 193.1012 1
  202.0775 1 C16H10+ 202.0777 -1.2
  203.0855 1 C16H11+ 203.0855 0.07
  204.0935 1 C16H12+ 204.0934 0.92
  205.1012 1 C16H13+ 205.1012 0.26
  216.0931 1 C17H12+ 216.0934 -1.12
  217.1013 1 C17H13+ 217.1012 0.48
  218.1091 1 C17H14+ 218.109 0.31
  231.1178 1 C18H15+ 231.1168 4.12
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.0651 88683 49
  70.0651 47059.9 26
  72.0807 16897.1 9
  77.0385 30847 17
  79.0543 73105.9 40
  84.0808 314845.7 175
  85.0888 33209.2 18
  91.0543 1788465.8 999
  103.0543 126766.7 70
  105.0699 1566495.2 875
  115.0542 296916.3 165
  117.0699 1464482.5 818
  128.0622 64152.5 35
  129.07 535112.5 298
  141.0699 209355 116
  142.0782 37613.5 21
  153.0701 104416.1 58
  154.0778 71305.4 39
  155.0603 64200.2 35
  155.0855 435779.2 243
  165.07 54932.4 30
  178.0778 526929.2 294
  179.0855 508398.1 283
  189.0693 44593.5 24
  190.0777 209247.2 116
  191.0856 1362541.9 761
  192.0932 249588.3 139
  193.1014 118197.3 66
  202.0775 84308.6 47
  203.0855 961853 537
  204.0935 524592.3 293
  205.1012 534426 298
  216.0931 64354.4 35
  217.1013 416526.6 232
  218.1091 730676.1 408
  231.1178 37919.8 21
