ACCESSION: MSBNK-Fiocruz-FIO00475
RECORD_TITLE: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_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$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N
CH$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 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_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$FOCUSED_ION: BASE_PEAK 191.085400
MS$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
//