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MassBank Record: PS069305

3,10-Dimethoxy-13a-alpha-berbine-2,9-diol, discretamine, 2,9-Dioxy-3,10-dimethoxyberbine, Aequaline, Scoulerin, Scoulerine; LC-ESI-QQ; MS2

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

ACCESSION: PS069305
RECORD_TITLE: 3,10-Dimethoxy-13a-alpha-berbine-2,9-diol, discretamine, 2,9-Dioxy-3,10-dimethoxyberbine, Aequaline, Scoulerin, Scoulerine; 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 ChromaDex, ASB-00019094-010 .
COMMENT: PRIMe compound in-house ID S0085
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$NAME: 3,10-Dimethoxy-13a-alpha-berbine-2,9-diol
CH$NAME: discretamine
CH$NAME: 2,9-Dioxy-3,10-dimethoxyberbine
CH$NAME: Aequaline
CH$NAME: Scoulerin
CH$NAME: Scoulerine
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Scoulerin
CH$FORMULA: C19H21NO4
CH$EXACT_MASS: 327.38
CH$SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
CH$IUPAC: InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
CH$LINK: CAS 6451-73-6
CH$LINK: KEGG C02106
CH$LINK: PUBCHEM CID:439654
CH$LINK: INCHIKEY KNWVMRVOBAFFMH-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 328.35

PK$SPLASH: splash10-004i-0900000000-37f4678aaee7eaf12ee7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0 15899.0 77
  119.0 14432.0 70
  150.0 9556.0 46
  151.0 25148.0 122
  162.0 11900.0 58
  163.0 42084.0 205
  175.0 7340.0 36
  176.0 15489.0 75
  177.0 47140.0 229
  178.0 205395.0 999
  327.0 6518.0 32
  328.0 12046.0 59
//

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