MassBank Record: MSBNK-MSSJ-MSJ00986
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
//