ACCESSION: MSBNK-BS-BS003832
RECORD_TITLE: Daidzin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.08)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Daidzin
CH$NAME: Daidzein-7-O-glucoside
CH$NAME: Daidzoside
CH$NAME: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: 4',7-hydroxyisoflavone-7-glucoside
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.11073
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 552-66-9
CH$LINK: CHEBI 4307
CH$LINK: CHEMSPIDER 97088
CH$LINK: INCHIKEY KYQZWONCHDNPDP-QNDFHXLGSA-N
CH$LINK: KEGG C10216
CH$LINK: KNAPSACK C00002518
CH$LINK: NIKKAJI J22.589D
CH$LINK: PUBCHEM CID:107971

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8831-1505.26
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 245.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0000900000-a8a90b48831795fcef5b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  112.9879 7 7
  116.9300 9 9
  174.9578 5 5
  180.9749 6 6
  242.9454 6 6
  253.0546 50 50
  254.0577 10 10
  415.1092 37 37
  416.1102 8 8
  451.0857 9 9
  461.1143 999 999
  462.1174 187 187
  463.1208 37 37
  529.1016 17 17
  530.1035 6 6
  560.0286 13 13
  666.0266 13 13
  831.2236 8 8
  877.2314 39 39
  878.2323 25 25
  879.2294 6 6
//