ACCESSION: MSBNK-RIKEN_ReSpect-PS124907
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 177.11

PK$SPLASH: splash10-004i-0900000000-4ad4033ea13869153ba7
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
176.0 53656.0 66
177.0 808368.0 999
//