ACCESSION: MSBNK-NAIST-KNA00435
RECORD_TITLE: Anthranilic acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, 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 22.687642 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//
