MassBank Record: FIO00476



 Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00476
RECORD_TITLE: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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 191.085300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0lfu-0940000000-a6befd2c2f6b01d0c348 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 84.080300 678.000000 19 91.054300 6341.000000 177 92.057600 433.000000 12 103.054300 1068.000000 30 105.070100 17141.000000 478 106.073300 1192.000000 33 115.054300 4274.000000 119 116.058200 403.000000 11 117.070100 22578.000000 629 118.073400 1694.000000 47 128.062100 944.000000 26 129.070000 8793.000000 245 130.073400 778.000000 22 141.069900 3565.000000 99 142.076200 671.000000 19 153.069900 1903.000000 53 154.077100 923.000000 26 155.085500 11069.000000 308 156.089000 1167.000000 33 165.069700 1064.000000 30 178.077600 11577.000000 323 179.085000 11666.000000 325 180.088600 1414.000000 39 189.069700 545.000000 15 190.077300 3095.000000 86 191.085300 35858.000000 999 192.091200 7780.000000 217 193.099800 3398.000000 95 194.103800 474.000000 13 202.077500 1022.000000 28 203.085300 17205.000000 479 204.092400 12108.000000 337 205.100500 13464.000000 375 206.104100 1833.000000 51 215.085200 673.000000 19 216.092600 1273.000000 35 217.100800 7324.000000 204 218.108500 19258.000000 537 219.111900 2707.000000 75 231.116700 891.000000 25 233.132100 2543.000000 71 234.135700 425.000000 12 //

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