MassBank Record: MSBNK-IPB_Halle-PB005786
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
//