ACCESSION: MSBNK-RIKEN-PR020033
RECORD_TITLE: Baicalin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2006.12.27, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Baicalein-7-O-glucuronide
CH$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$NAME: baicalein-7-O-glucuronide
CH$NAME: Baicalein 7-O-glucuronide
CH$NAME: Baicalin
CH$COMPOUND_CLASS: N/A
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: CHEBI 2981
CH$LINK: KEGG C10025
CH$LINK: NIKKAJI J94.473D
CH$LINK: PUBCHEM SID:12211 CID:64982
CH$LINK: INCHIKEY IKIIZLYTISPENI-ZFORQUDYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.9 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 447/287/269
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0002-0020900000-6cb4dad4904d7edf2518
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  269.0646 177.4 142
  270.0655 12.22 10
  271.0753 41.92 34
  287.0681 230.1 184
  288.0762 45.11 36
  445.0900 23.59 19
  447.0995 1250 999
  448.1231 238.2 190
  449.0948 63.96 51
  450.0627 31.77 25
  463.1107 35.39 28
  464.1032 13.94 11
//