MassBank Record: SM884401



 Anthranilic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM884401
RECORD_TITLE: Anthranilic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8844

CH$NAME: Anthranilic acid CH$NAME: 2-Azaniumylbenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H7NO2 CH$EXACT_MASS: 137.04768 CH$SMILES: NC1=CC=CC=C1C(O)=O CH$IUPAC: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) CH$LINK: CAS 118-92-3 CH$LINK: CHEBI 30754 CH$LINK: KEGG C00108 CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 222
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.564 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 120.0443 MS$FOCUSED_ION: PRECURSOR_M/Z 138.055 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0900000000-f96bcdb70bf400e8a185 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.39 92.0495 C6H6N+ 1 92.0495 -0.24 120.0444 C7H6NO+ 1 120.0444 -0.32 138.0549 C7H8NO2+ 1 138.055 -0.32 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 65.0386 444354.9 6 92.0495 4360259 64 120.0444 67985392 999 138.0549 958598.1 14 //