MassBank Record: TY000024

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Baicalein; LC-ESI-ITTOF; MS; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000024
RECORD_TITLE: Baicalein; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.09.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Baicalein
CH$NAME: 4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-phenyl-
CH$NAME: Flavone, 5,6,7-trihydroxy-
CH$NAME: 5,6,7-Trihydroxyflavone
CH$NAME: Baikalein
CH$NAME: NSC 661431
CH$NAME: Noroxylin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C15H10O5
CH$EXACT_MASS: 270.05282
CH$SMILES: c(c3)ccc(c3)C(=C2)Oc(c1)c(C(=O)2)c(O)c(O)c(O)1
CH$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$LINK: CAS 491-67-8
CH$LINK: NIKKAJI J22.048E
CH$LINK: PUBCHEM CID:5281605
CH$LINK: INCHIKEY FXNFHKRTJBSTCS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2022389

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 150-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 981.900 sec
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-014i-0090000000-7f401913b488dd838d52
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  267.0236 153195 255
  269.0439 600489 999
//