ACCESSION: MSBNK-NAIST-KNA00057
RECORD_TITLE: Anthranilic acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020094

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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//