MassBank Record: RP016603



 Indolacetic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016603
RECORD_TITLE: Indolacetic acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$SPLASH: splash10-0udi-1900000000-94828a9499ebee5dc9ae PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 55.0162 100 4 65.0388 168 7 66.0466 58 2 68.0247 62 2 74.0144 44 2 76.0161 40 1 80.0131 48 2 80.0502 108 5 81.0323 98 4 89.0379 472 22 91.0415 40 1 91.055 86 4 93.0316 56 2 95.0489 5446 255 96.0522 176 8 102.0471 754 35 103.0538 21294 999 104.0489 968 45 104.0571 1042 48 105.0443 2120 99 109.0491 60 2 116.049 50 2 128.0498 188 8 129.0526 82 3 130.0646 9780 458 131.0682 1080 50 146.0352 44 2 146.061 234 10 //