MassBank Record: TY000034

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Baicalin; LC-ESI-ITTOF; MS; [M+H]+

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

ACCESSION: TY000034
RECORD_TITLE: Baicalin; 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$NAME: Baicalin
CH$NAME: beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl
CH$NAME: Baicalein 7-O-beta-D-glucuronide
CH$NAME: Baicalein 7-glucuronide
CH$NAME: Baicalein 7-O-glucuronide
CH$NAME: Baicalein-7-D-glucuronide
CH$NAME: 572667_ALDRICH
CH$NAME: STOCK1N-21299
CH$NAME: TJN-151
CH$NAME: AIDS001402
CH$NAME: 7-D-Glucuronic acid-5,6-dihydroxyflavone
CH$NAME: LS-71490
CH$NAME: 5,6,7-Trihydroxyflavone-7-O-beta-D-glucopyranosideuronic acid
CH$NAME: 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid
CH$NAME: 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C21H18O11
CH$EXACT_MASS: 446.08491
CH$SMILES: OC(=O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c2)c(O)c(O)c(C(=O)3)c(OC(c(c4)cccc4)=C3)2
CH$IUPAC: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
CH$LINK: CAS 21967-41-9
CH$LINK: NIKKAJI J94.473D
CH$LINK: PUBCHEM CID:64982 CID:5321495 CID:13654833
CH$LINK: INCHIKEY IKIIZLYTISPENI-ZFORQUDYSA-N
CH$LINK: CHEBI 2981

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 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 642.501 sec
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0002-0020900000-f3eae3302b120f8a99be
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  269.0413 2695855 60
  271.0562 7075038 159
  287.0520 2783710 62
  447.0890 44551216 999
  448.0919 10698968 240
//