ACCESSION: MSBNK-Univ_Toyama-TY000178
RECORD_TITLE: Baicalin; LC-ESI-ITTOF; MS2; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, 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
CH$LINK: INCHIKEY IKIIZLYTISPENI-ZFORQUDYSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$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 11.147017 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 271.052300
MS$FOCUSED_ION: PRECURSOR_M/Z 447.089100

PK$SPLASH: splash10-00di-0090000000-fa5ae0d3fcd0b5a2de3b
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  169.009800 120228.000000 4
  170.060800 173277.000000 5
  207.042100 268304.000000 8
  225.047000 225458.000000 7
  253.041300 915943.000000 29
  271.052300 31734088.000000 999
  271.384600 718110.000000 23
  271.558800 366157.000000 12
  272.065800 4779318.000000 150
  272.398800 142328.000000 4
  337.041100 141185.000000 4
//