MassBank Record: FIO00399



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

ACCESSION: FIO00399
RECORD_TITLE: Rebemide; 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] CB170_Rebemide_pos_50eV_CB000064.txt

CH$NAME: Rebemide CH$COMPOUND_CLASS: unknown CH$FORMULA: C11H15NO CH$EXACT_MASS: 177.11536 CH$SMILES: CCN(CC)C(=O)c(c1)cccc1 CH$IUPAC: InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 CH$LINK: CAS 1696-17-9 CH$LINK: CHEMSPIDER 14786 CH$LINK: PUBCHEM 15542
AC$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$FOCUSED_ION: BASE_PEAK 105.045000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-2900000000-9f8d898e719ede101f9a PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 77.037200 571.000000 105 95.049100 1431.000000 264 96.052700 117.000000 22 104.049700 912.000000 168 105.045000 5419.000000 999 106.047600 353.000000 65 //