MassBank Record: MSBNK-RIKEN_ReSpect-PS002004
ACCESSION: MSBNK-RIKEN_ReSpect-PS002004
RECORD_TITLE: (R)-(-)-Phenylephrine hydrochloride, Mesaton, Neo-Synephrine, L-(3-Hydroxyphenyl)-N-methylethanolamine hydrochloride, Visadron, Metasympatol, (R)-(?)-1-(3-Hydroxyphenyl)-2-methylaminoethanol hydrochloride, m-Sympatol, m-Oxedrine, Metaoxedrine, Mezaton; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, P6126.
COMMENT: PRIMe compound in-house ID 20
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).
CH$NAME: (R)-(-)-Phenylephrine hydrochloride
CH$NAME: Mesaton
CH$NAME: Neo-Synephrine
CH$NAME: L-(3-Hydroxyphenyl)-N-methylethanolamine hydrochloride
CH$NAME: Visadron
CH$NAME: Metasympatol
CH$NAME: (R)-(?)-1-(3-Hydroxyphenyl)-2-methylaminoethanol hydrochloride
CH$NAME: m-Sympatol
CH$NAME: m-Oxedrine
CH$NAME: Metaoxedrine
CH$NAME: Mezaton
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Phenylephrine
CH$FORMULA: C9H13NO2
CH$EXACT_MASS: 167.208
CH$SMILES: CNCC(C1=CC(=CC=C1)O)O
CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3
CH$LINK: CAS
59-42-7
CH$LINK: KEGG
C07441
CH$LINK: PUBCHEM
CID:6041
CH$LINK: INCHIKEY
SONNWYBIRXJNDC-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 168.2
PK$SPLASH: splash10-0006-9500000000-c42c1b296d279c5155bd
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
41.0 11063.0 264
42.0 41924.0 999
57.0 2769.0 66
77.0 1682.0 40
81.0 1503.0 36
90.0 6741.0 161
91.0 19346.0 461
106.0 7388.0 176
107.0 10826.0 258
108.0 3162.0 75
109.0 2649.0 63
118.0 2218.0 53
120.0 2081.0 50
133.0 1518.0 36
134.0 4272.0 102
135.0 9398.0 224
149.0 5020.0 120
150.0 6694.0 160
//