ACCESSION: MSBNK-MSSJ-MSJ00940
RECORD_TITLE: Acetylgenistin; ESI-QTOF; MS; POSITIVE
DATE: 2021.10.02
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$NAME: Acetylgenistin
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₃H₂₂O₁₁
CH$EXACT_MASS: 474.11621
CH$SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O
CH$IUPAC: InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1
CH$LINK: CAS 73566-30-0
CH$LINK: CHEMSPIDER 4475040
CH$LINK: INCHIKEY DXWGBJJLEDQBKS-LDBVRRDLSA-N
CH$LINK: PUBCHEM CID:5315831

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$SPLASH: splash10-002b-0000900002-8415d82d3a4e8b99b1c1
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  271.0617 26.83 23
  475.1234 481.4 416
  476.1282 76.42 66
  497.1043 1157.3 999
  498.1098 183.17 158
  529.0438 189.16 163
  971.2201 450.61 389
  972.2245 169.22 146
//