ACCESSION: MSBNK-Athens_Univ-AU150406
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; CE: RAMP 20.8-31.2 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1504

CH$NAME: Amitriptyline
CH$NAME: 3-(5,6-dihydrodibenzo[2,1-b:2`,1`-f][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₃N
CH$EXACT_MASS: 277.1830497
CH$SMILES: CN(C)CCC=C1c2ccccc2CCc3c1cccc3
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$LINK: CHEMSPIDER 2075
CH$LINK: COMPTOX DTXSID7022594

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 20.8-31.2 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.446 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 278.1912
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-05po-5890000000-4cce07a2d07337e4ce90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0643 C3H8N+ 1 58.0651 -13.99
  70.064 C4H8N+ 1 70.0651 -16.5
  72.0798 C4H10N+ 1 72.0808 -13.56
  79.0538 C6H7+ 1 79.0542 -5.78
  84.0801 C5H10N+ 1 84.0808 -8.07
  85.0869 C5H11N+ 1 85.0886 -19.49
  91.0538 C7H7+ 1 91.0542 -4.21
  92.0572 C6[13]CH7+ 1 92.0581 -10.09
  103.0545 C8H7+ 1 103.0542 2.72
  105.0706 C8H9+ 1 105.0699 6.85
  106.0738 C7[13]CH9+ 1 106.0738 0.15
  115.054 C9H7+ 1 115.0542 -1.56
  116.0575 C8[13]CH7+ 1 116.0581 -5.86
  117.0702 C9H9+ 1 117.0699 2.92
  118.0732 C8[13]CH9+ 1 118.0738 -4.85
  128.0615 C10H8+ 1 128.0621 -4.27
  129.0697 C10H9+ 1 129.0699 -1.1
  130.0724 C9[13]CH9+ 1 130.0738 -10.3
  141.0696 C11H9+ 1 141.0699 -1.67
  153.069 C12H9+ 1 153.0699 -5.41
  155.0853 C12H11+ 1 155.0855 -1.21
  156.0884 C11[13]CH11+ 1 156.0894 -6.47
  178.0775 C14H10+ 1 178.0777 -1.22
  179.0851 C14H11+ 1 179.0855 -2.48
  180.0885 C13[13]CH11+ 1 180.0894 -5.44
  190.0777 C15H10+ 1 190.0777 0.15
  191.0855 C15H11+ 1 191.0855 0.08
  192.0905 C14[13]CH11+ 1 192.0894 5.42
  193.1007 C15H13+ 1 193.1012 -2.64
  194.104 C14[13]CH13+ 1 194.1051 -5.39
  203.0855 C16H11+ 1 203.0855 0.06
  204.0936 C16H12+ 1 204.0934 0.98
  205.1012 C16H13+ 1 205.1012 0.25
  206.1046 C15[13]CH13+ 1 206.1051 -2.29
  207.1165 C16H15+ 1 207.1168 -1.36
  216.0931 C17H12+ 1 216.0934 -1.2
  217.1014 C17H13+ 1 217.1012 0.81
  218.1094 C17H14+ 1 218.109 1.98
  219.1128 C16[13]CH14+ 1 219.1129 -0.48
  231.1174 C18H15+ 1 231.1168 2.39
  233.1328 C18H17+ 1 233.1325 1.36
  234.1363 C18H18+ 1 234.1403 -16.93
  235.1392 C17[13]CH18+ 1 235.1442 -21.4
  278.1909 C20H24N+ 1 278.1903 2.08
  279.1944 C19[13]CH24N+ 1 279.1942 0.53
  280.1968 C18[13]C2H24N+ 1 280.1976 -2.87
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  58.0643 46536 75
  70.064 7664 12
  72.0798 4536 7
  79.0538 7192 11
  84.0801 149040 241
  85.0869 12404 20
  91.0538 617572 999
  92.0572 36040 58
  103.0545 7516 12
  105.0706 367476 594
  106.0738 25192 40
  115.054 26480 42
  116.0575 3848 6
  117.0702 273144 441
  118.0732 21116 34
  128.0615 6420 10
  129.0697 45760 74
  130.0724 3908 6
  141.0696 14588 23
  153.069 5336 8
  155.0853 82548 133
  156.0884 10204 16
  178.0775 51900 83
  179.0851 64224 103
  180.0885 7100 11
  190.0777 5704 9
  191.0855 202144 326
  192.0905 45328 73
  193.1007 27736 44
  194.104 3500 5
  203.0855 37560 60
  204.0936 51816 83
  205.1012 108924 176
  206.1046 16292 26
  207.1165 12956 20
  216.0931 3984 6
  217.1014 9196 14
  218.1094 145932 236
  219.1128 22376 36
  231.1174 8400 13
  233.1328 390492 631
  234.1363 72712 117
  235.1392 5428 8
  278.1909 447812 724
  279.1944 85504 138
  280.1968 6636 10
//