MassBank Record: FIO00671



 3-Hydroxyanthranilic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00671
RECORD_TITLE: 3-Hydroxyanthranilic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (2014.10.02)
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] CBA14_3-OH-anthranili_pos_40eV_1-6_01_809.txt

CH$NAME: 3-Hydroxyanthranilic acid CH$COMPOUND_CLASS: Natural Product; Amino acid metabolites CH$FORMULA: C7H7NO3 CH$EXACT_MASS: 153.04259 CH$SMILES: OC(=O)c(c1)c(N)c(O)cc1 CH$IUPAC: InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 548-93-6 CH$LINK: CHEBI 15793 CH$LINK: CHEMSPIDER 84 CH$LINK: KEGG C00632 CH$LINK: KNAPSACK C00007568 CH$LINK: NIKKAJI J1.608J CH$LINK: PUBCHEM 3905 CH$LINK: INCHIKEY WJXSWCUQABXPFS-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_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and Acetonitrile (B)
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK local MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2
PK$SPLASH: splash10-0a5i-3900000000-670c7d91a38e852d8e4c PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 80.046400 1009.000000 530 81.047900 105.000000 55 90.034700 204.000000 107 106.027600 164.000000 86 108.044200 1903.000000 999 109.047200 175.000000 92 136.039400 994.000000 522 //