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MassBank Record: MSBNK-RIKEN_ReSpect-PS025302

Algofen, Butylenin, Roidenin, Balkaprofen, Ibuprocin, Betaprofen, Nobfelon, Unipron, Anflagen, Antarene, Brufen, Amibufen, Ibuprofen, Napacetin, alpha-p-Isobutylphenylpropionic acid, Nurofen, Alaxan, alpha-Methyl-4-(isobutyl)phenylacetic acid, 4-Isobutylhydratropic acid, Mynosedin; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PS025302
RECORD_TITLE: Algofen, Butylenin, Roidenin, Balkaprofen, Ibuprocin, Betaprofen, Nobfelon, Unipron, Anflagen, Antarene, Brufen, Amibufen, Ibuprofen, Napacetin, alpha-p-Isobutylphenylpropionic acid, Nurofen, Alaxan, alpha-Methyl-4-(isobutyl)phenylacetic acid, 4-Isobutylhydratropic acid, Mynosedin; 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, I4883.
COMMENT: PRIMe compound in-house ID 253
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$NAME: Algofen
CH$NAME: Butylenin
CH$NAME: Roidenin
CH$NAME: Balkaprofen
CH$NAME: Ibuprocin
CH$NAME: Betaprofen
CH$NAME: Nobfelon
CH$NAME: Unipron
CH$NAME: Anflagen
CH$NAME: Antarene
CH$NAME: Brufen
CH$NAME: Amibufen
CH$NAME: Ibuprofen
CH$NAME: Napacetin
CH$NAME: alpha-p-Isobutylphenylpropionic acid
CH$NAME: Nurofen
CH$NAME: Alaxan
CH$NAME: alpha-Methyl-4-(isobutyl)phenylacetic acid
CH$NAME: 4-Isobutylhydratropic acid
CH$NAME: Mynosedin
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Ibuprofen
CH$FORMULA: C13H18O2
CH$EXACT_MASS: 206.285
CH$SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
CH$IUPAC: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
CH$LINK: CAS 15687-27-1
CH$LINK: KEGG C01588
CH$LINK: PUBCHEM CID:3672
CH$LINK: INCHIKEY HEFNNWSXXWATRW-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 207.17

PK$SPLASH: splash10-0a4i-0090000000-eb3f1db0f486314780c2
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  81.0 3838.0 30
  206.0 16288.0 129
  207.0 126540.0 999
//

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