ACCESSION: MSBNK-MSSJ-MSJ00944
RECORD_TITLE: Acetylgenistin; ESI-QTOF; MS; NEGATIVE
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-00xr-0060930102-25152e27830bc6b8d56f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  269.0477 1125.62 867
  270.0515 195.89 151
  473.1116 1297.7 999
  473.6128 81.66 63
  474.1155 332.99 256
  475.1181 65.63 51
  509.0891 217.6 168
  511.0871 80.89 62
  519.118 96.56 74
  563.1442 297.86 229
  564.1477 85.34 66
  710.1694 166.12 128
  710.6709 127.63 98
  947.2293 387.99 299
  948.2327 202.91 156
//