ACCESSION: MSBNK-Fiocruz-FIO00474
RECORD_TITLE: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB205_Amitriptyline_pos_20eV_CB000074.txt

CH$NAME: Amitryptiline
CH$COMPOUND_CLASS: Non-Natural Product; drug
CH$FORMULA: C₂₀H₂₃N
CH$EXACT_MASS: 277.18305
CH$SMILES: CN(C)CCC=C(c21)c(c3)c(ccc3)CCc(cccc2)1
CH$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: KEGG D07448
CH$LINK: NIKKAJI J4.103C
CH$LINK: PUBCHEM 51091779
CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7022594

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 278.190800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0190000000-7e3a5d063f540759d63f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.054300 5524.000000 33
  105.069900 12800.000000 77
  117.069900 16660.000000 101
  129.070000 2063.000000 12
  155.085600 7808.000000 47
  178.077700 2282.000000 14
  179.085200 4485.000000 27
  191.085500 15613.000000 94
  192.089600 2099.000000 13
  193.100700 1705.000000 10
  205.101000 5245.000000 32
  207.116700 1803.000000 11
  218.109000 5223.000000 32
  233.132700 93117.000000 563
  234.136000 15029.000000 91
  278.190800 165303.000000 999
  279.193900 26532.000000 160
  280.197100 2832.000000 17
//