ACCESSION: MSBNK-Fiocruz-FIO00476
RECORD_TITLE: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_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_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$FOCUSED_ION: BASE_PEAK 191.085300
MS$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
//
