MassBank Record: FIO00474



 Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00474
RECORD_TITLE: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (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$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 0.1% formic acid in water (A) and methanol (B)
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 //