MassBank Record: MSBNK-IPB_Halle-PB000617
ACCESSION: MSBNK-IPB_Halle-PB000617
RECORD_TITLE: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:35 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 302
COMMENT: CONFIDENCE confident structure
CH$NAME: 1H-indole-3-carboxylic acid
CH$COMPOUND_CLASS: Natural Product; 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$LINK: INCHIKEY
KMAKOBLIOCQGJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:69867
CH$LINK: COMPTOX
DTXSID50227886
AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014l-9800000000-670cc23cba665a2c274c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
65.039 655.230 64
89.042 4626.976 461
90.045 339.051 32
91.058 10000.000 999
116.051 7446.351 743
117.060 2787.084 277
118.067 2563.068 255
144.047 1179.280 116
//
system version 2.2.6-SNAPSHOT