ACCESSION: MSBNK-RIKEN_ReSpect-PS069306
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 60

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

PK$SPLASH: splash10-01t9-0900000000-1bcf397bd282a0ad8f74
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  90.0 5537.0 59
  91.0 17163.0 182
  118.0 4957.0 52
  119.0 6905.0 73
  135.0 4621.0 49
  136.0 4626.0 49
  150.0 3891.0 41
  151.0 10648.0 113
  161.0 5356.0 57
  162.0 20142.0 213
  163.0 66586.0 705
  174.0 3662.0 39
  175.0 5307.0 56
  176.0 12679.0 134
  177.0 34398.0 364
  178.0 94391.0 999
  179.0 6024.0 64
  327.0 3097.0 33
  328.0 4397.0 47
//