MassBank Record: MSBNK-MSSJ-MSJ00021

Baicalein; ESI-ITTOF; MS; Negative

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ACCESSION: MSBNK-MSSJ-MSJ00021
RECORD_TITLE: Baicalein; ESI-ITTOF; MS; Negative
DATE: 2016.01.19 (Created 2014.07.22)
AUTHORS: CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_12 MS1 data
COMMENT: [MS2] MSJ00022

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CH$NAME: Baicalein
CH$COMPOUND_CLASS: Natural Product; Flavones
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
CH$LINK: CHEMSPIDER 4444924
CH$LINK: KNAPSACK C00001022
CH$LINK: PUBCHEM CID:5281605
CH$LINK: INCHIKEY FXNFHKRTJBSTCS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2022389

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AC$INSTRUMENT: LC-IT-TOF (Shimadzu)
AC$INSTRUMENT_TYPE: ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 1.5 L/min

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PK$SPLASH: splash10-014i-0090000000-4570b0341d9b8abdaf81
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  269.0449 243732 999
  270.0397 21274 87
//