ACCESSION: MSBNK-Univ_Toyama-TY000133
RECORD_TITLE: Flavocommelin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.07.16, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Flavocommelin
CH$NAME: 6-beta-D-Glucopyranosyl-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
CH$NAME: 4'-beta-D-Glucopyranoside flavocommelitin
CH$NAME: Swertisin 4'-beta-D-glucopyranoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₈H₃₂O₁₅
CH$EXACT_MASS: 608.17412
CH$SMILES: Oc(c14)c(C(C(O)5)OC(CO)C(O)C5O)c(OC)cc(OC(=CC4=O)c(c2)ccc(OC(O3)C(O)C(O)C(O)C3CO)c2)1
CH$IUPAC: InChI=1S/C28H32O15/c1-39-14-7-15-18(22(34)19(14)27-25(37)23(35)20(32)16(8-29)42-27)12(31)6-13(41-15)10-2-4-11(5-3-10)40-28-26(38)24(36)21(33)17(9-30)43-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1
CH$LINK: CAS 16049-42-6
CH$LINK: INCHIKEY QLOUGKRWTZAXFE-JFECCKQBSA-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 4.860000 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 609.191600

PK$SPLASH: splash10-0a4i-0000019000-8af013902b9d3cb34c62
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  297.071300 94764.000000 15
  327.076100 63068.000000 10
  328.067400 31534.000000 5
  411.106500 70603.000000 11
  429.127900 46603.000000 7
  459.137100 42417.000000 7
  489.139700 167925.000000 27
  490.139100 24697.000000 4
  513.124100 55533.000000 9
  543.155800 173520.000000 28
  555.158500 57487.000000 9
  573.166800 190844.000000 30
  591.158800 579691.000000 92
  592.187300 102446.000000 16
  609.191600 6271122.000000 999
  609.405000 63927.000000 10
  609.689700 116129.000000 18
  609.927000 73952.000000 12
  610.188100 1983549.000000 316
  610.900500 37673.000000 6
  611.185500 458892.000000 73
  612.207500 86532.000000 14
  631.159600 877593.000000 140
  632.173900 231465.000000 37
  633.164900 87229.000000 14
  1239.319800 225528.000000 36
  1240.334900 167050.000000 27
  1241.350400 39766.000000 6
//