MassBank Record: RP016602



 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: RP016602
RECORD_TITLE: Indolacetic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 3.517 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 176.0698 MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 MS$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$SPLASH: splash10-001i-0900000000-0890a2f66e2b5498005b PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 59.0481 48 2 78.046 38 1 82.0399 44 2 84.0573 38 1 85.0273 54 2 86.0363 46 2 88.0752 202 9 95.0487 122 5 103.0545 894 43 104.0474 48 2 105.0412 52 2 106.0641 38 1 111.0101 40 1 117.057 100 4 130.0649 20626 999 131.0679 1808 87 145.0153 44 2 154.0164 86 4 158.0604 108 5 162.0541 114 5 175.0618 154 7 176.0708 780 37 //