MassBank Record: KNA00435



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

ACCESSION: KNA00435
RECORD_TITLE: Anthranilic acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.18, 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$CHROMATOGRAPHY: RETENTION_TIME 22.687642 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 138.055008
PK$SPLASH: splash10-000i-0900000000-36e7277d22e7649ed22f PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 100.112037 153831.437500 2 102.033748 260644.531250 4 110.019964 709159.562500 10 111.020256 258117.250000 4 112.017904 65049.941406 1 119.975717 34566.011719 1 120.021651 161329.437500 2 120.032828 34079.761719 1 120.036057 52775.855469 1 120.037299 62002.175781 1 120.038293 62084.972656 1 120.039038 63141.320313 1 120.040280 159136.203125 2 120.041026 124995.773438 2 120.042268 282980.468750 4 120.042765 283993.500000 4 120.044504 26255100.000000 387 120.046491 372395.625000 5 120.048479 160337.343750 2 120.050218 57205.640625 1 120.051709 62015.386719 1 120.067363 157004.750000 2 120.113101 41552.003906 1 121.047710 1911651.500000 28 133.076306 68993.046875 1 137.585681 60452.175781 1 137.885512 36229.957031 1 137.899581 64843.027344 1 137.970265 90550.140625 1 138.003331 81208.906250 1 138.026913 392281.125000 6 138.037021 54768.769531 1 138.037940 46825.828125 1 138.039472 39548.890625 1 138.040391 71338.601563 1 138.041310 76392.195313 1 138.042535 73732.054688 1 138.043760 54004.605469 1 138.044680 70569.500000 1 138.045599 139398.296875 2 138.047437 168166.984375 2 138.048356 110717.703125 2 138.049888 383760.906250 6 138.050807 293155.281250 4 138.052339 658711.375000 10 138.052951 688104.750000 10 138.055096 67719360.000000 999 138.057547 915610.312500 14 138.059692 389834.500000 6 138.062143 158286.593750 2 138.063982 158767.765625 2 138.065820 84260.242188 1 138.067046 67800.187500 1 138.068272 84370.523438 1 138.069498 73447.468750 1 138.070111 57411.808594 1 138.070723 42104.812500 1 138.071336 35884.847656 1 138.072562 64230.777344 1 138.081143 34566.101563 1 138.083288 383270.750000 6 138.106891 76000.375000 1 138.139699 103259.382813 2 138.210567 80107.937500 1 138.224686 40721.121094 1 138.526609 57894.054688 1 139.052560 49797.265625 1 139.055348 43423.417969 1 139.055967 47063.898438 1 139.058135 4436897.000000 65 139.060613 46611.902344 1 140.058682 114820.703125 2 140.060561 34307.007813 1 144.981860 52481.312500 1 154.990068 64809.511719 1 158.096003 42852.082031 1 158.961247 35579.175781 1 163.132671 69271.742188 1 166.111950 168631.203125 2 170.096285 51227.605469 1 171.149125 1349736.875000 20 172.152025 37848.394531 1 174.127584 655478.687500 10 179.063653 104461.906250 2 182.984796 149477.703125 2 185.114619 41601.304688 1 187.126060 218201.921875 3 190.992536 36730.000000 1 199.180373 90101.351563 1 299.182617 52907.886719 1 331.215936 130079.601563 2 391.284356 722766.500000 11 392.286254 88933.164063 1 413.265143 292890.093750 4 414.268274 57241.531250 1 803.544293 35296.203125 1 //