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MassBank Record: PT210910

3-Indolylcarboxylic Acid, 1H-indole-3-carboxylic acid, 3-Indoleformic Acid, Indole-3-carboxylic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PT210910
RECORD_TITLE: 3-Indolylcarboxylic Acid, 1H-indole-3-carboxylic acid, 3-Indoleformic Acid, Indole-3-carboxylic acid; LC-ESI-QTOF; MS2
DATE: 2008.09.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 3-Indolylcarboxylic Acid
CH$NAME: 1H-indole-3-carboxylic acid
CH$NAME: 3-Indoleformic Acid
CH$NAME: Indole-3-carboxylic acid
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Indole
CH$FORMULA: C9H7NO2
CH$EXACT_MASS: 161.16
CH$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: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 160.03986

PK$SPLASH: splash10-014i-0900000000-8c45f845ef01c19b445c
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  116.0502 4243.0 999
  116.2225 52.27 12
  116.3211 106.0 25
  117.0547 43.35 10
  159.8945 85.74 20
  160.0399 819.0 193
//

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