MassBank Record: MSBNK-IPB_Halle-PB005785
ACCESSION: MSBNK-IPB_Halle-PB005785
RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03xu-0900000000-3f9d7c7294f2ea5a6c2c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
116.048 1041.041 103
117.055 1031.031 102
118.063 7687.688 767
118.180 10.010 0
119.067 700.701 69
120.069 10.010 0
134.060 70.070 6
135.060 10.010 0
144.043 8448.448 843
145.046 780.781 77
146.049 30.030 2
161.045 20.020 1
161.951 10.010 0
161.971 10.010 0
162.053 10000.000 999
162.179 10.010 0
162.321 10.010 0
162.381 10.010 0
163.057 770.771 76
164.058 20.020 1
254.037 10.010 0
//