ACCESSION: MSBNK-RIKEN-PR101045
RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Indole-3-carboxylic acid
CH$NAME: 3-Indolylcarboxylic Acid
CH$NAME: 3-Indoleformic Acid
CH$COMPOUND_CLASS: Indole
CH$FORMULA: C₉H₇NO₂
CH$EXACT_MASS: 161.04768
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
CH$LINK: CAS 771-50-6
CH$LINK: CHEMSPIDER 63063
CH$LINK: KNAPSACK C00000113
CH$LINK: PUBCHEM CID:69867
CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50227886

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 162.0555
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-1900000000-1c77378b797771275320
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  89.0401 92.57 188
  91.0551 177.1 359
  116.0502 274.5 556
  117.0577 66.02 134
  118.0660 493.2 999
  144.0452 294.5 597
  162.0555 149.7 303
//