MassBank Record: FIO00477



 Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00477
RECORD_TITLE: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 191.085500 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0v03-0940000000-cab5377d28cf5d892f47 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 84.079800 499.000000 14 91.054400 6436.000000 183 92.057600 453.000000 13 103.054500 2090.000000 59 105.070200 12756.000000 363 106.073500 899.000000 26 115.054600 10258.000000 292 116.058800 945.000000 27 117.070300 16697.000000 475 118.073700 1421.000000 40 127.054600 808.000000 23 128.062400 4420.000000 126 129.070100 8762.000000 249 130.073700 813.000000 23 141.070200 4681.000000 133 142.076000 747.000000 21 145.065000 606.000000 17 152.062200 614.000000 17 153.070000 3235.000000 92 154.077400 1795.000000 51 155.085700 5150.000000 146 156.089100 529.000000 15 165.070000 4021.000000 114 166.074500 576.000000 16 178.077800 21877.000000 622 179.084600 7829.000000 223 180.088500 1067.000000 30 189.069900 4124.000000 117 190.077500 7779.000000 221 191.085500 35137.000000 999 192.091200 7301.000000 208 193.098300 1333.000000 38 202.077700 7689.000000 219 203.085400 32343.000000 920 204.091900 11540.000000 328 205.099800 4887.000000 139 206.103900 815.000000 23 215.085500 2603.000000 74 216.092500 2008.000000 57 217.101000 16476.000000 468 218.107700 7317.000000 208 219.111700 1091.000000 31 231.116700 395.000000 11 //