ACCESSION: EA282105
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  58.065 1 C3H8N+ 58.0651 -1.48
  84.0808 1 C5H10N+ 84.0808 -0.19
  85.0885 1 C5H11N+ 85.0886 -1.65
  91.0542 1 C7H7+ 91.0542 -0.29
  103.0543 1 C8H7+ 103.0542 0.42
  105.0699 1 C8H9+ 105.0699 -0.25
  115.054 1 C9H7+ 115.0542 -1.62
  117.0698 1 C9H9+ 117.0699 -0.57
  129.0699 1 C10H9+ 129.0699 0.03
  141.0696 1 C11H9+ 141.0699 -1.82
  153.0696 1 C12H9+ 153.0699 -1.74
  155.0855 1 C12H11+ 155.0855 -0.5
  178.0775 1 C14H10+ 178.0777 -1.13
  179.0854 1 C14H11+ 179.0855 -0.88
  190.0783 1 C15H10+ 190.0777 3.31
  191.0854 1 C15H11+ 191.0855 -0.72
  192.0932 1 C15H12+ 192.0934 -0.79
  193.1011 1 C15H13+ 193.1012 -0.14
  203.0854 1 C16H11+ 203.0855 -0.48
  204.0932 1 C16H12+ 204.0934 -0.69
  205.101 1 C16H13+ 205.1012 -0.76
  207.1174 1 C16H15+ 207.1168 2.62
  217.1017 1 C17H13+ 217.1012 2.32
  218.1089 1 C17H14+ 218.109 -0.28
  231.1166 1 C18H15+ 231.1168 -1.07
  233.1323 1 C18H17+ 233.1325 -0.63
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  58.065 92030.5 48
  84.0808 457751 239
  85.0885 28394.9 14
  91.0542 1912292.8 999
  103.0543 65354.6 34
  105.0699 1860314.5 971
  115.054 126874.7 66
  117.0698 1731422.8 904
  129.0699 476345.5 248
  141.0696 139469.2 72
  153.0696 44023.8 22
  155.0855 727287 379
  178.0775 380480.7 198
  179.0854 544541.3 284
  190.0783 27717.2 14
  191.0854 1421794.6 742
  192.0932 221870.2 115
  193.1011 265546.7 138
  203.0854 381012.8 199
  204.0932 499966.6 261
  205.101 990165.3 517
  207.1174 54589.1 28
  217.1017 118527.9 61
  218.1089 1146546 598
  231.1166 73698.3 38
  233.1323 662508.3 346
