ACCESSION: MSBNK-Fiocruz-FIO00671
RECORD_TITLE: 3-Hydroxyanthranilic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 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
CH$LINK: COMPTOX DTXSID40203290

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

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
//