ACCESSION: MSBNK-RIKEN-PR100494
RECORD_TITLE: Anthranilic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Anthranilic acid
CH$NAME: 2-AA
CH$NAME: o-Aminobenzoic acid
CH$NAME: Vitamin L1
CH$NAME: 2-Carboxyaniline
CH$NAME: 2-aminobenzoate
CH$COMPOUND_CLASS: Carboxylic acids
CH$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$LINK: CHEMSPIDER 222
CH$LINK: KAPPAVIEW KPC00321
CH$LINK: KEGG C00108
CH$LINK: KNAPSACK C00007382
CH$LINK: PUBCHEM CID:227
CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020094

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 136.03988
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9300000000-9bbb2f00817538e072d5
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
92.0509 232 999
136.0399 78.76 339
//