MassBank Record: FIO00308



 Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00308
RECORD_TITLE: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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] CB134_Methyl-3-[(2-nitrobenzoyl)amino]benzoate_pos_40eV_CB000047.txt

CH$NAME: Methyl-3-[(2-nitrobenzoyl)amino]benzoate CH$COMPOUND_CLASS: Unknown CH$FORMULA: C15H12N2O5 CH$EXACT_MASS: 300.07462 CH$SMILES: COC(=O)c(c2)cc(cc2)NC(=O)c(c1)c(ccc1)[N+1]([O-1])=O CH$IUPAC: InChI=1S/C15H12N2O5/c1-22-15(19)10-5-4-6-11(9-10)16-14(18)12-7-2-3-8-13(12)17(20)21/h2-9H,1H3,(H,16,18) CH$LINK: CAS 455887-72-6 CH$LINK: CHEMSPIDER 12118954
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 40 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 150.018800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0900000000-c1d36bd4aee6e665b43c PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 78.032900 911.000000 13 92.025300 918.000000 13 106.028900 1503.000000 21 119.036900 46648.000000 665 120.041400 3169.000000 45 121.028900 5724.000000 82 137.047500 11456.000000 163 138.050700 907.000000 13 146.023800 764.000000 11 150.018800 70046.000000 999 151.063100 33970.000000 484 152.065700 2845.000000 41 155.060900 825.000000 12 167.072900 1814.000000 26 169.076000 885.000000 13 179.072800 2059.000000 29 183.055400 1289.000000 18 195.067800 4491.000000 64 197.071000 1662.000000 24 //