ACCESSION: MSBNK-Univ_Toyama-TY000078
RECORD_TITLE: Bergenin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Bergenin
CH$NAME: Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-
CH$NAME: Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, [2R-(2alpha,3beta,4alpha,4aalpha,10bbeta)]-
CH$NAME: alpha-Resorcylic acid, 4-methoxy-2-[tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl]-, delta-lactone
CH$NAME: (+)-Bergenin
CH$NAME: Ai cha su
CH$NAME: Ardisic acid B
CH$NAME: Bergenit
CH$NAME: Corylopsin
CH$NAME: Cuscutin
CH$NAME: NSC 661749
CH$NAME: Peltophorin
CH$NAME: Vakerin
CH$COMPOUND_CLASS: Natural Product; Isocoumarin
CH$FORMULA: C₁₄H₁₆O₉
CH$EXACT_MASS: 328.07943
CH$SMILES: OCC(C(O)1)OC([H])(c32)C([H])(OC(=O)c(cc(O)c(OC)c(O)3)2)C(O)1
CH$IUPAC: InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1
CH$LINK: CAS 477-90-7
CH$LINK: NIKKAJI J475.124H
CH$LINK: PUBCHEM CID:66065
CH$LINK: INCHIKEY YWJXCIXBAKGUKZ-HJJNZUOJSA-N
CH$LINK: COMPTOX DTXSID4048141

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$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$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500
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$CHROMATOGRAPHY: RETENTION_TIME 408.700 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-004i-0009000000-f56d15dee72a1d8f92f5
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  329.0862 17018918 999
  330.0863 2594602 152
  346.1119 8309367 488
  347.1157 1665928 98
  351.0656 2108910 124
  367.0403 4499396 264
  679.1480 2029185 119
  840.1807 890354 52
//