Indole-3-aldehyde; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS108901
RECORD_TITLE Indole-3-aldehyde; MS2; QqQ; positive; CE 10 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 Nakabayashi_Chiba_Univ, -.
COMMENTS PRIMe compound in-house ID R0006
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 Indole-3-aldehyde
CH$ NAME Indole-3-carbaldehyde
CH$ NAME 3-Formylindole
CH$ NAME 1H-indole-3-carbaldehyde
CH$ NAME beta-Indolylaldehyde
CH$ NAME Indole-3-carboxaldehyde
CH$ COMPOUND_CLASS CLASS1 Alkaloid
CH$ COMPOUND_CLASS CLASS2 Indole
CH$ COMPOUND_CLASS CLASS3 Indole
CH$ FORMULA C9H7NO
CH$ EXACT_MASS 145.052
CH$ LINK CAS 487-89-8
CH$ LINK KEGG C08493 LinkIcon
CH$ LINK PUBCHEM CID 10256 LinkIcon
CH$ SMILES C1=CC=C2C(=C1)C(=CN2)C=O
CH$ INCHI InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
CH$ IUPAC 1H-indole-3-carbaldehyde
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 10
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 146.14
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
118
95809
33
145
303381
106
146
2837338
999

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