ACCESSION: MSBNK-Fiocruz-FIO00310
RECORD_TITLE: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_10eV_000029.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 NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 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$FOCUSED_ION: BASE_PEAK 299.067800
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0092000000-1bc2558f6eea6fcc6e21
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  122.024300 605.000000 35
  140.035400 233.000000 13
  221.118800 179.000000 10
  299.067800 17322.000000 999
  300.070900 3494.000000 202
  301.072700 484.000000 28
//