MassBank Record: PR040076

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Baicalin; LC-ESI-QTOF; MS2; CE:30 eV; [2M-H]-

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

ACCESSION: PR040076
RECORD_TITLE: Baicalin; LC-ESI-QTOF; MS2; CE:30 eV; [2M-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$LINK: PUBCHEM CID:64982 SID:12211
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 891.2
MS$FOCUSED_ION: ION_TYPE [2M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0390200000-a7e4284472208cdf62ae
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  113.0581 1704 214
  114.0329 275.4 34
  175.0474 1325 167
  175.8880 170.1 21
  267.0261 202.5 25
  268.0727 188.5 23
  269.0613 7923 999
  269.9501 1076 135
  270.8184 292.3 36
  271.8126 171.1 21
  445.0856 2654 334
  446.0615 392.9 49
  446.9851 166.1 20
//