MassBank Record: FIO00447



 Litracen; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00447
RECORD_TITLE: Litracen; 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] CB199_Litracen_pos_30eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 232.124600 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0090000000-3a7a6eaba72b5df40c2b PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 91.054300 1619.000000 10 105.070100 4023.000000 25 117.070200 5042.000000 32 119.085800 1908.000000 12 131.085800 3793.000000 24 143.085800 2284.000000 14 191.085300 4144.000000 26 192.093100 6775.000000 43 205.101000 14615.000000 92 206.108500 20607.000000 130 207.114800 5377.000000 34 217.101100 38883.000000 245 218.106400 7898.000000 50 219.115700 4541.000000 29 221.132200 3529.000000 22 231.116500 1607.000000 10 232.124600 158294.000000 999 233.127900 21610.000000 136 234.131200 1919.000000 12 247.148100 64092.000000 404 248.151400 10094.000000 64 278.190200 4646.000000 29 //