MassBank Record: MSBNK-Washington_State_Univ-BML00014
ACCESSION: MSBNK-Washington_State_Univ-BML00014
RECORD_TITLE: Cytisine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.052
CH$NAME: Cytisine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14N2O
CH$EXACT_MASS: 190.110613
CH$SMILES: C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2
CH$IUPAC: InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
CH$LINK: CAS
485-35-8
CH$LINK: CHEMSPIDER
9818
CH$LINK: PUBCHEM
CID:10235
CH$LINK: INCHIKEY
ANJTVLIZGCUXLD-DTWKUNHWSA-N
CH$LINK: COMPTOX
DTXSID00883395
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.384
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 148
MS$FOCUSED_ION: PRECURSOR_M/Z 191.1179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0005-0900000000-3929f9603e36ab32d073
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
120.0805 215 18
130.0652 159 13
133.0512 196 16
134.0586 206 17
146.0606 182 15
148.0755 12133 999
148.1124 232 19
148.1288 161 13
148.1582 128 11
148.1883 267 22
160.0762 146 12
162.0892 375 31
174.0923 136 11
191.1175 7529 620
191.1614 182 15
191.2455 133 11
//