ACCESSION: MSBNK-Fiocruz-FIO00307
RECORD_TITLE: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; 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] CB134_Methyl-3-[(2-nitrobenzoyl)amino]benzoate_pos_30eV_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 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_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$SPLASH: splash10-0udi-0900000000-73b113560514fce661d5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  106.028800 2984.000000 31
  119.036700 21361.000000 221
  120.042800 2056.000000 21
  121.028600 8772.000000 91
  137.047300 6126.000000 63
  146.023700 1720.000000 18
  150.018800 96764.000000 999
  151.063000 59821.000000 618
  152.066000 4890.000000 50
  169.075800 1382.000000 14
  179.072200 1213.000000 13
  183.055300 5593.000000 58
  195.067800 6298.000000 65
  197.070900 6608.000000 68
  269.055600 7183.000000 74
//