ACCESSION: EA282104
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; 45%; 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 45 % (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 0.25
  84.0808 1 C5H10N+ 84.0808 0.65
  85.0889 1 C5H11N+ 85.0886 3.63
  91.0542 1 C7H7+ 91.0542 0.26
  105.0699 1 C8H9+ 105.0699 0.41
  115.0542 1 C9H7+ 115.0542 -0.41
  117.0699 1 C9H9+ 117.0699 0.11
  129.0699 1 C10H9+ 129.0699 0.1
  141.0701 1 C11H9+ 141.0699 1.3
  155.0855 1 C12H11+ 155.0855 -0.04
  178.0778 1 C14H10+ 178.0777 0.66
  179.0855 1 C14H11+ 179.0855 0.02
  191.0856 1 C15H11+ 191.0855 0.33
  192.0934 1 C15H12+ 192.0934 0.46
  193.1012 1 C15H13+ 193.1012 0.12
  204.0934 1 C16H12+ 204.0934 0.33
  205.1012 1 C16H13+ 205.1012 0.16
  207.1168 1 C16H15+ 207.1168 -0.13
  218.1091 1 C17H14+ 218.109 0.31
  231.1169 1 C18H15+ 231.1168 0.14
  233.1325 1 C18H17+ 233.1325 0.23
  278.1896 1 C20H24N+ 278.1903 -2.54
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0651 114097.1 37
  84.0808 464649 151
  85.0889 39734.4 12
  91.0542 1657609.1 540
  105.0699 1685210.3 549
  115.0542 25620.6 8
  117.0699 1677682.9 546
  129.0699 270192.9 88
  141.0701 77071.4 25
  155.0855 624637.7 203
  178.0778 250693.7 81
  179.0855 374400.3 122
  191.0856 1271735.5 414
  192.0934 78439.2 25
  193.1012 184132.8 60
  204.0934 194837.7 63
  205.1012 649677.4 211
  207.1168 115940.3 37
  218.1091 656553.4 214
  231.1169 63459.2 20
  233.1325 3064820.5 999
  278.1896 1511884.2 492
