ACCESSION: MSBNK-Univ_Toyama-TY000120
RECORD_TITLE: Bergenin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.07.08, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA
CH$NAME: Bergenin
CH$NAME: (2R,3S,4S,4aR,10bS)-3,4,4a,10b-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy- pyrano[3,2-c][2]benzopyran-6(2H)-one
CH$NAME: [2R-(2alpha,3beta,4alpha,4aalpha,10bbeta)]- 3,4,4a,10b-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy- pyrano[3,2-c][2]benzopyran-6(2H)-one
CH$NAME: 4-Methoxy-2-[tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl]-alpha-resorcylic acid delta-lactone
CH$NAME: (+)-Bergenin
CH$NAME: Ardisic acid B
CH$NAME: Bergenit
CH$NAME: Corylopsin
CH$NAME: Cuscutin
CH$NAME: Peltophorin
CH$NAME: Vakerin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
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: INCHIKEY
YWJXCIXBAKGUKZ-HJJNZUOJSA-N
CH$LINK: COMPTOX
DTXSID4048141
AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.930783 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: BASE_PEAK 327.064000
MS$FOCUSED_ION: ION_TYPE [M-H]-
PK$SPLASH: splash10-0a6r-0009108000-285939dadd38f705ddde
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
207.033700 449051.000000 43
222.035200 54883.000000 5
234.020000 52755.000000 5
249.042000 465789.000000 45
312.051600 1003069.000000 97
313.053900 102911.000000 10
327.064000 10375456.000000 999
327.237800 169132.000000 16
327.394300 208457.000000 20
327.620300 102911.000000 10
328.072700 1792710.000000 173
329.083000 376600.000000 36
363.055500 236641.000000 23
365.035700 84622.000000 8
390.070900 516881.000000 50
391.077400 84622.000000 8
441.056600 1855361.000000 179
442.066200 239711.000000 23
655.161900 10117140.000000 974
655.383200 154003.000000 15
655.604700 184064.000000 18
655.924600 157794.000000 15
656.146100 3267597.000000 315
656.934000 80152.000000 8
657.155700 670539.000000 65
658.166100 208886.000000 20
677.135500 134779.000000 13
//
