ACCESSION: MSBNK-MSSJ-MSJ00896
RECORD_TITLE: Malonyldaidzin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
DATE: 2021.12.07
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$NAME: Malonyldaidzin
CH$COMPOUND_CLASS: Glycosyloxyisoflavone
CH$FORMULA: C₂₄H₂₂O₁₂
CH$EXACT_MASS: 502.11113
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
CH$IUPAC: InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1
CH$LINK: CAS 124590-31-4
CH$LINK: CHEBI 80371
CH$LINK: CHEMSPIDER 8089617
CH$LINK: INCHIKEY MTXMHWSVSZKYBT-ASDZUOGYSA-N
CH$LINK: PUBCHEM CID:9913968

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 501.10385
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0090000000-ed260a21ee07160dfea3
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  208.0531 [C7H12O7]- 208.058852 27.65 O=C(O)CC(=O)OCC(O)C(O)CO False
  209.0608 [C14H12O2-3H]- 209.060798 0.01 OC1=CC=C(C=COC=2C=CC=CC2)C=C1 True
  224.0478 [C14H12O3-4H]- 224.047892 0.41 OC1=CC=C(C=COC=2C=CC=C(O)C2)C=C1 False
  237.0556 [C15H10O3-H]- 237.055712 0.47 O=C1C=2C=CC=CC2OC=C1C=3C=CC(O)=CC3 True
  252.0426 [C15H10O4-2H]- 252.042806 0.82 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 False
  253.0493 [C15H10O4-H]- 253.050631 5.26 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  135.0089 6.552 9
  208.0531 11.886 16
  209.0608 17.842 24
  224.0478 23.226 32
  225.0555 14.445 20
  237.0556 33.7 46
  252.0426 46.421 64
  253.0493 729.692 999
  254.0533 139.066 190
//