ACCESSION: MSBNK-BS-BS003073
RECORD_TITLE: Anthranilic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.09.03)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Anthranilic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.0477
CH$SMILES: C1(=C(C(=C(C(=C1[H])C(=O)O[H])N([H])[H])[H])[H])[H]
CH$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: COMPTOX DTXSID8020094
CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:227

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.029
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.876-3005.34
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 203.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-002b-0297100000-cfffab336823effe165b
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  136.041 487 487
  137.044 32 32
  217.956 57 57
  218.963 166 166
  219.965 32 32
  266.000 38 38
  275.994 34 34
  279.097 40 40
  284.940 61 61
  295.070 999 999
  296.073 149 149
  297.046 201 201
  298.051 36 36
  319.990 41 41
  324.004 57 57
  326.000 880 880
  327.004 195 195
  329.009 39 39
  350.991 32 32
  357.040 169 169
  358.044 31 31
  448.083 206 206
  449.085 54 54
  644.059 32 32
//