ACCESSION: MSBNK-Fiocruz-FIO00309
RECORD_TITLE: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; 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] CB134_Methyl-3-[(2-nitrobenzoyl)amino]benzoate_pos_50eV_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 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_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$FOCUSED_ION: BASE_PEAK 119.036900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-6a146da48129802190e5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  78.032900 1014.000000 18
  92.025500 3070.000000 55
  104.025700 1730.000000 31
  105.032900 1016.000000 18
  115.054400 714.000000 13
  119.036900 55773.000000 999
  120.040800 3945.000000 71
  121.029200 2516.000000 45
  137.047400 17318.000000 310
  138.050400 1104.000000 20
  150.018700 18660.000000 334
  151.062900 6775.000000 121
  152.064000 782.000000 14
  166.065200 624.000000 11
  167.072900 3089.000000 55
  168.070100 685.000000 12
  179.072500 1553.000000 28
  195.067800 1754.000000 31
//