MassBank Record: TY000116



 Baicalin; LC-ESI-ITTOF; MS2; [2M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000116
RECORD_TITLE: Baicalin; LC-ESI-ITTOF; MS2; [2M-H]-
DATE: 2016.01.19 (Created 2010.07.01, modified 2013.06.04)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Baicalin CH$NAME: 5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid CH$NAME: Baicalein 7-O-beta-D-glucuronide CH$NAME: Baicalein 7-glucuronide 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
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV 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$CHROMATOGRAPHY: RETENTION_TIME 11.055367 min
MS$FOCUSED_ION: BASE_PEAK 445.081700 MS$FOCUSED_ION: PRECURSOR_M/Z 891.16199 MS$FOCUSED_ION: PRECURSOR_TYPE [2M-H]-
PK$SPLASH: splash10-0002-0030900000-2ae48689a5b4f14ddf1c PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 269.051500 539476.000000 434 269.335300 11646.000000 9 269.540400 5999.000000 5 270.045500 105015.000000 85 271.041200 11787.000000 9 445.081700 1240912.000000 999 445.264200 22447.000000 18 445.446700 30962.000000 25 445.730700 16970.000000 14 446.075700 366708.000000 295 446.258300 8578.000000 7 446.502000 8260.000000 7 447.070700 94805.000000 76 448.087200 7052.000000 6 621.107100 16727.000000 13 //