MassBank Record: KNA00057



 Anthranilic acid; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00057
RECORD_TITLE: Anthranilic acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Anthranilate CH$NAME: Anthranilic acid CH$NAME: o-Aminobenzoic acid CH$NAME: Vitamin L1 CH$NAME: 2-Aminobenzoate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H7NO2 CH$EXACT_MASS: 137.04768 CH$SMILES: OC(=O)c(c1)c(N)ccc1 CH$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: KNAPSACK C00007382 CH$LINK: NIKKAJI J2.912B CH$LINK: PUBCHEM 3408 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.639188 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 138.054749
PK$SPLASH: splash10-000i-0900000000-8c390367e035aea8527a PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 100.111848 174128.625000 3 102.033748 272515.218750 5 110.019964 350409.281250 6 111.020036 106588.140625 2 112.017904 48609.695313 1 119.975717 35922.230469 1 120.021403 91052.039063 2 120.033077 30986.361328 1 120.035561 53475.003906 1 120.037051 51097.117188 1 120.038045 66303.234375 1 120.039038 34269.320313 1 120.040529 150713.375000 3 120.041274 68234.179688 1 120.042765 349471.218750 6 120.044255 22282992.000000 373 120.045497 484277.093750 8 120.046243 310277.656250 5 120.047733 114350.242188 2 120.048479 121982.203125 2 120.050218 58537.820313 1 120.051709 31802.464844 1 120.055435 30418.488281 1 120.067114 91864.148438 2 120.112852 33399.179688 1 120.171803 32034.300781 1 121.047710 1545231.500000 26 121.048968 31100.687500 1 133.076306 63293.902344 1 137.585377 55160.703125 1 137.897746 69043.875000 1 137.969959 89646.523438 2 138.002412 54291.910156 1 138.026606 236659.062500 4 138.029363 37098.472656 1 138.036102 57737.042969 1 138.038553 54443.699219 1 138.039778 39373.273438 1 138.041003 81842.093750 1 138.043454 69528.640625 1 138.044067 63492.164063 1 138.045292 65884.328125 1 138.047130 152923.421875 3 138.048356 79077.289063 1 138.049888 365939.375000 6 138.051113 199131.671875 3 138.054790 59631440.000000 999 138.056322 1116360.125000 19 138.057241 801514.625000 13 138.059079 294371.562500 5 138.059999 322317.031250 5 138.060918 80575.718750 1 138.062143 141125.015625 2 138.063676 78590.453125 1 138.064901 56867.687500 1 138.065820 60178.464844 1 138.066740 48784.406250 1 138.068578 72041.656250 1 138.070417 46815.296875 1 138.071643 40864.593750 1 138.072256 33577.554688 1 138.073175 49068.527344 1 138.078385 33421.621094 1 138.079917 34450.695313 1 138.082982 238181.812500 4 138.093709 31526.449219 1 138.107197 69009.117188 1 138.139392 94983.601563 2 138.212102 78913.710938 1 138.526609 52529.773438 1 139.051631 40523.707031 1 139.055967 57999.750000 1 139.057826 3843641.500000 64 139.059374 60796.531250 1 139.060304 44569.675781 1 140.058369 67069.187500 1 149.022904 66235.937500 1 158.002552 51365.921875 1 158.960868 33899.437500 1 163.132278 78246.929688 1 166.111546 97905.945313 2 170.095866 70781.328125 1 171.149125 1614356.375000 27 172.152025 60516.632813 1 174.127584 946078.812500 16 179.063200 109329.359375 2 182.984328 42581.484375 1 187.126060 219917.968750 4 190.992536 42490.261719 1 199.179842 163649.421875 3 255.155217 42321.859375 1 282.220291 37306.289063 1 299.181639 59519.808594 1 331.214797 150783.859375 3 391.284356 1751170.750000 29 392.286254 274384.781250 5 413.265143 633915.625000 11 414.266682 73638.835938 1 436.339497 44591.062500 1 803.544293 57792.289063 1 //