Serotonin hydrochloride; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS003402
RECORD_TITLE Serotonin hydrochloride; 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, H9523.
COMMENTS PRIMe compound in-house ID 34
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 Serotonin hydrochloride
CH$ NAME 5-HT
CH$ NAME 5-Hydoxytryptamine hydrochloride
CH$ NAME 3-(2-Aminoethyl)-5-hydroxyindole hydrochloride
CH$ NAME Enteramine
CH$ COMPOUND_CLASS CLASS1 Alkaloid
CH$ COMPOUND_CLASS CLASS2 Indole
CH$ COMPOUND_CLASS CLASS3 Tryptamine
CH$ FORMULA C10H12N2O
CH$ EXACT_MASS 176.094
CH$ LINK CAS 50-67-9
CH$ LINK KEGG C00780 LinkIcon
CH$ LINK PUBCHEM CID 5202 LinkIcon
CH$ SMILES C1=CC2=C(C=C1O)C(=CN2)CCN
CH$ INCHI InChI=1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
CH$ IUPAC 3-(2-aminoethyl)-1H-indol-5-ol
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 177.21
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
159
219987
199
160
1104160
999

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