5-Hydroxyindole-3-acetate ; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS096802
RECORD_TITLE 5-Hydroxyindole-3-acetate ; MS2; QqQ; positive; CE 20 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound SIGMA, H8876.
COMMENTS PRIMe compound in-house ID N0026
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME 5-Hydroxyindole-3-acetate
CH$ NAME 5-HIAA
CH$ NAME 5-Hydroxy-IAA
CH$ NAME 5-Hydroxyindole-3-acetic acid
CH$ NAME 5-Hydroxyindol-3-ylacetic acid
CH$ NAME 5-Hydroxyindolylacetic Acid
CH$ NAME 5-Hydroxyheteroauxin
CH$ NAME 5-Oxyindoleacetic acid
CH$ NAME 5-Hydroxyheteroauxin
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Carboxylic acid
CH$ COMPOUND_CLASS CLASS3 Acetic acid
CH$ FORMULA C10H9NO3
CH$ EXACT_MASS 191.058
CH$ LINK CAS 54-16-0
CH$ LINK KEGG C05635 LinkIcon
CH$ LINK PUBCHEM CID 1826 LinkIcon
CH$ SMILES C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
CH$ INCHI InChI=1/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/f/h13H
CH$ IUPAC 2-(5-hydroxy-1H-indol-3-yl)acetic acid
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 20
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 192.19
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
145
25700
111
146
230395
999
191
10865
47
192
43117
186

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