ACCESSION: MSBNK-Fiocruz-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
CH$LINK: INCHIKEY OWQNWJPLMHWHSM-UHFFFAOYSA-N

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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
//