ACCESSION: MSBNK-IPB_Halle-PB005786
RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2301
COMMENT: CONFIDENCE confident structure

CH$NAME: Indole-3-carboxylic acid
CH$NAME: 1H-indole-3-carboxylic acid
CH$COMPOUND_CLASS: Natural Product
CH$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: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:69867
CH$LINK: COMPTOX DTXSID50227886

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-0900000000-a2251627ca78c6acb131
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  116.047 3913.914 390
  117.055 2102.102 209
  118.063 6196.196 618
  119.067 530.530 52
  120.070 10.010 0
  132.038 10.010 0
  134.058 100.100 9
  144.042 10000.000 999
  144.120 20.020 1
  144.370 10.010 0
  145.046 950.951 94
  146.047 40.040 3
  162.052 3383.383 337
  163.055 310.310 30
  164.063 10.010 0
//