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MassBank Record: TY000215

Iristectorin A; LC-ESI-ITTOF; MS; [M+H]+

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

ACCESSION: TY000215
RECORD_TITLE: Iristectorin A; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Iristectorin A
CH$NAME: 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C23H24O12
CH$EXACT_MASS: 492.12678
CH$SMILES: COc(c4)c(O)cc(c4)C(=C3)C(=O)c(c(O)1)c(O3)cc(OC(O2)C(O)C(O)C(O)C(CO)2)c(OC)1
CH$IUPAC: InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1
CH$LINK: CAS 37744-61-9
CH$LINK: INCHIKEY HFODKTZIQVSGJO-ZTATXHNCSA-N

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 12.626667 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 493.122100

PK$SPLASH: splash10-000x-1007900000-e9dbfb3484a4c770edc2
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  245.048400 108426.000000 24
  273.032200 59052.000000 13
  298.032700 33628.000000 7
  301.043000 91037.000000 20
  316.065000 387388.000000 86
  317.056700 66932.000000 15
  331.085500 4150370.000000 918
  331.242900 83002.000000 18
  331.400300 94371.000000 21
  331.645300 64875.000000 14
  331.890300 32140.000000 7
  332.082900 543588.000000 120
  333.081800 92511.000000 20
  493.122100 4517005.000000 999
  493.335500 116307.000000 26
  493.549000 88616.000000 20
  494.146900 1537883.000000 340
  495.130100 289117.000000 64
  496.135600 66512.000000 15
  504.345900 33628.000000 7
  515.107000 247932.000000 55
  516.132500 42407.000000 9
  531.084900 67087.000000 15
  1007.253500 587711.000000 130
  1008.260200 233539.000000 52
  1009.236900 94763.000000 21
  1023.206000 61304.000000 14
//

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