ACCESSION: MSBNK-RIKEN_ReSpect-PS124903
RECORD_TITLE: Daphnetin, Daphnetol, 7,8-Dihydroxycoumarin; 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, D5564.
COMMENT: PRIMe compound in-house ID V0123
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$NAME: Daphnetin
CH$NAME: Daphnetol
CH$NAME: 7,8-Dihydroxycoumarin
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Coumarin CLASS3 Daphnetol
CH$FORMULA: C₉H₆O₄
CH$EXACT_MASS: 178.143
CH$SMILES: C1=CC(=C(C2=C1C=CC(=O)O2)O)O
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
CH$LINK: CAS 486-35-1
CH$LINK: KEGG C03093
CH$LINK: PUBCHEM CID:5280569
CH$LINK: INCHIKEY ATEFPOUAMCWAQS-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 179.16

PK$SPLASH: splash10-0059-0900000000-e27d39731f1dcea6375f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0 10598.0 256
  89.0 2375.0 57
  105.0 6401.0 155
  122.0 3436.0 83
  123.0 14772.0 357
  132.0 7965.0 193
  133.0 29910.0 723
  177.0 9059.0 219
  178.0 17017.0 412
  179.0 41307.0 999
  180.0 5832.0 141
//