MassBank Record: RP016612



 Indolacetic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016612
RECORD_TITLE: Indolacetic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 166

CH$NAME: Indolacetic acid CH$NAME: indole-3-acetic acid CH$NAME: 2-(1H-indol-3-yl)acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H9NO2 CH$EXACT_MASS: 175.0633 CH$SMILES: OC(=O)CC1=CNC2=C1C=CC=C2 CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) CH$LINK: CAS 87-51-4 CH$LINK: CHEBI 16411 CH$LINK: KEGG C00954 CH$LINK: PUBCHEM CID:802 CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 780
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$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: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.532 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 174.0568 MS$FOCUSED_ION: PRECURSOR_M/Z 174.0561 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-001i-0900000000-2ff21c37aa4438c637ea PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 128.0516 204 141 129.0576 34 23 130.067 1440 999 //