ACCESSION: MSBNK-MSSJ-MSJ00986
RECORD_TITLE: Malonylglycitin; ESI-QTOF; MS; NEGATIVE
DATE: 2021.10.16
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$NAME: Malonylglycitin
CH$COMPOUND_CLASS: 7-hydroxyisoflavone
CH$FORMULA: C₂₅H₂₄O₁₃
CH$EXACT_MASS: 532.12169
CH$SMILES: COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O
CH$IUPAC: InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1
CH$LINK: CAS 137705-39-6
CH$LINK: CHEBI 80374
CH$LINK: CHEMSPIDER 30777345
CH$LINK: INCHIKEY OWMHCYFEIJPHFB-GOZZSVHWSA-N
CH$LINK: PUBCHEM CID:23724657

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$SPLASH: splash10-001i-0090110003-c299647bb9aa51565034
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  283.0638 2209.88 999
  284.0676 407.37 184
  285.07 56.52 26
  325.075 90.84 41
  445.1177 293.75 133
  487.1284 276.75 125
  531.1185 110.49 50
  535.1496 93.69 42
  563.1446 253.05 114
  891.2402 171.94 78
  977.2405 747.36 338
  978.2439 398 180
//