MassBank Record: FIO00475



 Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00475
RECORD_TITLE: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 191.085400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0apl-0960000000-e35715828f4c02816f19 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 84.080000 916.000000 27 91.054300 6438.000000 189 92.057500 469.000000 14 103.054100 412.000000 12 105.070000 21016.000000 616 106.073300 1491.000000 44 115.054200 1213.000000 36 117.070000 27104.000000 795 118.073400 2099.000000 62 129.069900 6670.000000 196 130.073200 567.000000 17 141.069800 2472.000000 72 142.075400 390.000000 11 153.069600 457.000000 13 155.085600 14853.000000 435 156.088800 1541.000000 45 178.077500 6871.000000 201 179.085200 10577.000000 310 180.088700 1260.000000 37 190.077400 389.000000 11 191.085400 34073.000000 999 192.090500 5624.000000 165 193.100600 5111.000000 150 194.104500 695.000000 20 203.085300 3407.000000 100 204.093000 7727.000000 227 205.100800 18453.000000 541 206.104300 2435.000000 71 207.116200 1768.000000 52 216.093100 451.000000 13 217.100800 989.000000 29 218.108900 22102.000000 648 219.112200 3197.000000 94 231.116700 1583.000000 46 232.121700 440.000000 13 233.132400 33830.000000 992 234.135800 4976.000000 146 235.139200 479.000000 14 278.190300 6813.000000 200 279.193400 1322.000000 39 //