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MassBank Record: MSBNK-MSSJ-MSJ00987

Malonylglycitin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00987
RECORD_TITLE: Malonylglycitin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 531.11442
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0090100000-d9da712b38d6f63ae5d8
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  283.0575 518.515 999
  325.0688 53.843 104
  487.1205 66.832 129
//

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