ACCESSION: MSBNK-MSSJ-MSJ00898
RECORD_TITLE: Acetyldaidzin; ESI-QTOF; MS; POSITIVE
DATE: 2021.12.07
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Acetyldaidzin
CH$COMPOUND_CLASS: Glycosyloxyisoflavone
CH$FORMULA: C₂₃H₂₂O₁₀
CH$EXACT_MASS: 458.12130
CH$SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
CH$IUPAC: InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
CH$LINK: CAS 71385-83-6
CH$LINK: CHEBI 133395
CH$LINK: CHEMSPIDER 137518
CH$LINK: INCHIKEY ZMOZJTDOTOZVRT-DODNOZFWSA-N
CH$LINK: PUBCHEM CID:156155

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-001i-0000900002-200b68605159f10be3a6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  459.1297 285.85 172
  460.1336 51.18 31
  470.1144 129.89 78
  470.6159 79.28 48
  471.1159 45.39 27
  478.1032 114.21 69
  478.605 55.76 34
  481.1101 1661.12 999
  482.1152 274.27 165
  486.0894 124.01 75
  486.5911 62.68 38
  715.1492 65.8 40
  939.2307 673.86 405
  940.2348 235.41 142
//