ACCESSION: MSBNK-Eawag-EA282104
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-05o3-3980000000-bd3bb65e31837e45268f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.25
  84.0808 C5H10N+ 1 84.0808 0.65
  85.0889 C5H11N+ 1 85.0886 3.63
  91.0542 C7H7+ 1 91.0542 0.26
  105.0699 C8H9+ 1 105.0699 0.41
  115.0542 C9H7+ 1 115.0542 -0.41
  117.0699 C9H9+ 1 117.0699 0.11
  129.0699 C10H9+ 1 129.0699 0.1
  141.0701 C11H9+ 1 141.0699 1.3
  155.0855 C12H11+ 1 155.0855 -0.04
  178.0778 C14H10+ 1 178.0777 0.66
  179.0855 C14H11+ 1 179.0855 0.02
  191.0856 C15H11+ 1 191.0855 0.33
  192.0934 C15H12+ 1 192.0934 0.46
  193.1012 C15H13+ 1 193.1012 0.12
  204.0934 C16H12+ 1 204.0934 0.33
  205.1012 C16H13+ 1 205.1012 0.16
  207.1168 C16H15+ 1 207.1168 -0.13
  218.1091 C17H14+ 1 218.109 0.31
  231.1169 C18H15+ 1 231.1168 0.14
  233.1325 C18H17+ 1 233.1325 0.23
  278.1896 C20H24N+ 1 278.1903 -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
//