MassBank Record: RP011503



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

ACCESSION: RP011503
RECORD_TITLE: Anthranilic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 115

CH$NAME: Anthranilic acid CH$NAME: 2-azaniumylbenzoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C7H7NO2 CH$EXACT_MASS: 137.0477 CH$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: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.089 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 120.0442 MS$FOCUSED_ION: PRECURSOR_M/Z 138.055 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0006-9000000000-0d2e2924ff456b874706 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 59.0607 134 1 62.0596 200 1 63.0099 146 1 83.0477 282 2 84.0451 244 2 90.0332 960 9 91.0411 1046 10 92.0489 103206 999 93.0525 6638 64 110.0601 1416 13 120.0442 2038 19 121.0472 224 2 //