MassBank Record: TY000116

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Baicalin; LC-ESI-ITTOF; MS2; [2M-H]-

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

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
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 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
//