ACCESSION: MSBNK-RIKEN_ReSpect-PS125003
RECORD_TITLE: Esculetin, Esculin aglycon, Cichorigenin, 6,7-Dihydroxy-2H-1-benzopyran-2-one, Cichoriin aglycon, 6,7-Dihydroxycoumarin , 6,7-dihydroxy-2-benzopyrone, Aesculetin, Esculetol; 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 Aldrich, 246573.
COMMENT: PRIMe compound in-house ID V0124
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$NAME: Esculetin
CH$NAME: Esculin aglycon
CH$NAME: Cichorigenin
CH$NAME: 6,7-Dihydroxy-2H-1-benzopyran-2-one
CH$NAME: Cichoriin aglycon
CH$NAME: 6,7-Dihydroxycoumarin
CH$NAME: 6,7-dihydroxy-2-benzopyrone
CH$NAME: Aesculetin
CH$NAME: Esculetol
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Coumarin CLASS3 Esculin
CH$FORMULA: C₉H₆O₄
CH$EXACT_MASS: 178.143
CH$SMILES: C1=CC(=O)OC2=CC(=C(C=C21)O)O
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
CH$LINK: CAS 305-01-1
CH$LINK: KEGG C09263
CH$LINK: PUBCHEM CID:5281416
CH$LINK: INCHIKEY ILEDWLMCKZNDJK-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 179.14

PK$SPLASH: splash10-00b9-0900000000-2fb55aeef3db757a39c4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0 2839.0 49
  89.0 3106.0 53
  105.0 3887.0 66
  122.0 18598.0 318
  123.0 55111.0 943
  132.0 5138.0 88
  133.0 27313.0 467
  175.0 2313.0 40
  176.0 3213.0 55
  177.0 9436.0 161
  178.0 24509.0 419
  179.0 58404.0 999
  180.0 3468.0 59
//