ACCESSION: MSBNK-RIKEN_ReSpect-PS002003
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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 168.2

PK$SPLASH: splash10-0006-9800000000-b50813838ded116a86f1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  32.0 4216.0 67
  41.0 15889.0 251
  42.0 63199.0 999
  57.0 5862.0 93
  81.0 3003.0 47
  90.0 10333.0 163
  91.0 40556.0 641
  93.0 2008.0 32
  107.0 12100.0 191
  108.0 5302.0 84
  109.0 17788.0 281
  118.0 2945.0 47
  119.0 5051.0 80
  121.0 4550.0 72
  134.0 3906.0 62
  135.0 20779.0 328
  148.0 4131.0 65
  149.0 13772.0 218
  150.0 41135.0 650
//