ACCESSION: MSBNK-MSSJ-MSJ00935
RECORD_TITLE: Malonylgenistin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
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$NAME: Malonylgenistin
CH$COMPOUND_CLASS: 7-Hydroxyisoflavone
CH$FORMULA: C₂₄H₂₂O₁₃
CH$EXACT_MASS: 518.10604
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
CH$IUPAC: InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1
CH$LINK: CAS 51011-05-3
CH$LINK: CHEBI 80372
CH$LINK: CHEMSPIDER 22912861
CH$LINK: INCHIKEY FRAUJUKWSKMNJY-RSEYPYQYSA-N
CH$LINK: PUBCHEM CID:15934091

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 517.09877
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0093000000-7c4b8a0cd13e6cd70b5c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  269.0447 709.009 999
  270.0491 66.453 94
  311.0557 319.802 451
//