ACCESSION: MSBNK-RIKEN-PR040079
RECORD_TITLE: Baicalin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.12.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: baicalein-7-O-glucuronide
CH$NAME: Baicalin
CH$NAME: Baic_7_GlcA
CH$NAME: (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: KEGG C10025
CH$LINK: KNAPSACK C00001024
CH$LINK: PUBCHEM CID:64982
CH$LINK: INCHIKEY IKIIZLYTISPENI-ZFORQUDYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 447.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-00di-0190100000-f03b6b111f544b6641dd
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  95.0072 277.7 13
  103.0502 373.7 18
  123.0055 1929 96
  169.0138 398.6 19
  225.0551 210.4 10
  253.0499 533.1 26
  271.0604 20060 999
  271.1434 1117 55
  272.0640 1730 86
  447.0927 3268 162
  448.0969 398.1 19
//