MassBank Record: TY000125

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Baicalein trimethyl ether; LC-ESI-ITTOF; MS; [M+H]+

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

ACCESSION: TY000125
RECORD_TITLE: Baicalein trimethyl ether; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.07.12, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Baicalein trimethyl ether
CH$NAME: 5,6,7-Trimethoxy-2-phenyl-4H-1-benzopyran-4-one
CH$NAME: 5,6,7-Trimethoxy-flavone
CH$NAME: 5,6,7-Trimethoxyflavone
CH$NAME: 5,6,7-Trimethylbaicalein
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C18H16O5
CH$EXACT_MASS: 312.09977
CH$SMILES: COc(c1)c(OC)c(OC)c(C(=O)2)c1OC(c(c3)cccc3)=C2
CH$IUPAC: InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3
CH$LINK: CAS 973-67-1
CH$LINK: INCHIKEY HJNJAUYFFFOFBW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30331879

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 20.676667 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 313.100800

PK$SPLASH: splash10-03di-0019000000-2a0b0ceac6b46f3e2a44
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  252.079200 5698387.000000 53
  255.063100 1462342.000000 14
  269.078300 2531930.000000 24
  279.068600 893087.000000 8
  280.064800 1283838.000000 12
  281.078900 779693.000000 7
  283.064000 5119822.000000 48
  284.067300 665963.000000 6
  297.072700 1940067.000000 18
  298.083900 2442439.000000 23
  313.100800 107298922.000000 999
  313.270900 1647017.000000 15
  313.424000 2323602.000000 22
  313.645200 1619391.000000 15
  313.866500 492477.000000 5
  314.104900 22104285.000000 206
  314.275200 464195.000000 4
  315.110500 2769747.000000 26
  335.085700 822551.000000 8
  351.068300 1000842.000000 9
  644.679700 356440.000000 3
  647.195300 4073392.000000 38
  648.198000 1761865.000000 16
  663.158700 1130815.000000 11
  664.173700 513985.000000 5
//