ACCESSION: MSBNK-Eawag-EA282110
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 2075
CH$LINK: COMPTOX DTXSID7022594

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-05o3-3980000000-69e1e5d2fdd46de25ba4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.44
  72.0809 C4H10N+ 1 72.0808 1.31
  84.0808 C5H10N+ 1 84.0808 0.05
  85.0886 C5H11N+ 1 85.0886 0.46
  91.0542 C7H7+ 1 91.0542 0.26
  103.0543 C8H7+ 1 103.0542 0.42
  105.0699 C8H9+ 1 105.0699 0.22
  115.0542 C9H7+ 1 115.0542 0.2
  117.0699 C9H9+ 1 117.0699 0.28
  129.0699 C10H9+ 1 129.0699 -0.13
  141.0699 C11H9+ 1 141.0699 0.02
  155.0855 C12H11+ 1 155.0855 -0.11
  178.0777 C14H10+ 1 178.0777 -0.01
  179.0855 C14H11+ 1 179.0855 -0.04
  191.0856 C15H11+ 1 191.0855 0.23
  192.0933 C15H12+ 1 192.0934 -0.37
  193.1012 C15H13+ 1 193.1012 0.28
  203.0851 C16H11+ 1 203.0855 -2.1
  204.0934 C16H12+ 1 204.0934 0.38
  205.1012 C16H13+ 1 205.1012 0.21
  207.1168 C16H15+ 1 207.1168 -0.03
  218.109 C17H14+ 1 218.109 -0.01
  231.1171 C18H15+ 1 231.1168 1.35
  233.1326 C18H17+ 1 233.1325 0.36
  278.1898 C20H24N+ 1 278.1903 -1.96
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.0651 82396.5 35
  72.0809 8662.6 3
  84.0808 315502.7 136
  85.0886 25614.4 11
  91.0542 1221485.8 528
  103.0543 15121.5 6
  105.0699 1290678.9 558
  115.0542 18306.3 7
  117.0699 1274690.7 551
  129.0699 181623.6 78
  141.0699 80478.6 34
  155.0855 479417.4 207
  178.0777 184915.2 80
  179.0855 242346.9 104
  191.0856 890081 385
  192.0933 46736.6 20
  193.1012 130023.4 56
  203.0851 33808.2 14
  204.0934 145669.9 63
  205.1012 453892.3 196
  207.1168 100126 43
  218.109 495791.5 214
  231.1171 42015.5 18
  233.1326 2307603.5 999
  278.1898 1205892.6 522
//