ACCESSION: MSBNK-Fiocruz-FIO00311
RECORD_TITLE: Methyl-3-[(2-nitrobenzoyl)amino]benzoate; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 122.024700
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dm-4951000000-a7acf680aeaede774c72
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  92.027100 1463.000000 698
  93.030900 127.000000 61
  108.021700 110.000000 52
  122.024700 2094.000000 999
  123.028000 199.000000 95
  140.035400 553.000000 264
  166.015000 129.000000 62
  221.118100 169.000000 81
  299.068000 1790.000000 854
  300.071200 403.000000 192
//