MassBank Record: FIO00449



 Litracen; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00449
RECORD_TITLE: Litracen; 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] CB199_Litracen_pos_50eV_CB000071.txt

CH$NAME: Litracen CH$COMPOUND_CLASS: unknown, Drug CH$FORMULA: C20H23N CH$EXACT_MASS: 277.18305 CH$SMILES: [H]N(C)CCC=C(c21)c(c3)c(ccc3)C(C)(C)c(cccc2)1 CH$IUPAC: InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3 CH$LINK: CAS 5118-30-9 CH$LINK: CHEMSPIDER 74659 CH$LINK: PUBCHEM 82730
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 217.100900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0290000000-1eecbbadb843039a39d7 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 91.054100 1761.000000 12 105.070200 2611.000000 18 115.054500 1767.000000 13 117.070200 3873.000000 27 128.062300 2667.000000 19 131.085600 1490.000000 11 141.070000 1573.000000 11 165.069800 1715.000000 12 178.077600 4474.000000 32 179.084400 1958.000000 14 190.077300 2782.000000 20 191.085300 21614.000000 153 192.092800 22216.000000 157 193.096900 3264.000000 23 202.077500 45506.000000 322 203.083300 11644.000000 82 204.092200 7150.000000 51 205.100600 15815.000000 112 206.108000 10496.000000 74 207.112000 1622.000000 11 215.085200 10616.000000 75 216.092700 16482.000000 117 217.100900 141026.000000 999 218.104400 21080.000000 149 219.108800 1835.000000 13 231.116500 13014.000000 92 232.123500 11217.000000 79 233.127200 1856.000000 13 //