ACCESSION: MSBNK-Fiocruz-FIO00477
RECORD_TITLE: Amitryptiline; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_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$LINK: INCHIKEY
KRMDCWKBEZIMAB-UHFFFAOYSA-N
CH$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 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_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$FOCUSED_ION: BASE_PEAK 191.085500
MS$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
//
