(R)-(-)-Phenylephrine hydrochloride; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS002001
RECORD_TITLE (R)-(-)-Phenylephrine hydrochloride; 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 SIGMA, P6126.
COMMENTS PRIMe compound in-house ID 20
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 (R)-(-)-Phenylephrine hydrochloride
CH$ NAME Neo-Synephrine
CH$ NAME Metasympatol
CH$ NAME Visadron
CH$ NAME Mesaton
CH$ NAME Mezaton
CH$ NAME Metaoxedrine
CH$ NAME m-Sympatol
CH$ NAME m-Oxedrine
CH$ NAME (R)-(?)-1-(3-Hydroxyphenyl)-2-methylaminoethanol hydrochloride
CH$ NAME L-(3-Hydroxyphenyl)-N-methylethanolamine hydrochloride
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Phenylephrine
CH$ FORMULA C9H13NO2
CH$ EXACT_MASS 167.094
CH$ LINK CAS 59-42-7
CH$ LINK KEGG C07441 LinkIcon
CH$ LINK PUBCHEM CID 6041 LinkIcon
CH$ SMILES CNCC(C1=CC(=CC=C1)O)O
CH$ INCHI InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
CH$ IUPAC 3-[(1R)-1-hydroxy-2-methylaminoethyl]phenol
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 168.2
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
150
1320391
669
167
114938
58
168
1969262
999

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