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MassBank Record: MSBNK-MSSJ-MSJ00889

Malonyldaidzin; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V

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

ACCESSION: MSBNK-MSSJ-MSJ00889
RECORD_TITLE: Malonyldaidzin; ESI-QTOF; MS2; POSITIVE; [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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 503.11841
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0090000000-da0f99f2ec6277ae49ca
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  137.023 [C7H6O3-H]+ 137.023319 2.33 O=CC1=CC=C(O)C=C1O True
  199.075 [C9H12O5-H]+ 199.060108 74.81 OC1=CC=CC(OC(O)C(O)CO)=C1 True
  227.0701 [C14H12O3-H]+ 227.07027 0.75 OC1=CC=C(C=COC=2C=CC=C(O)C2)C=C1 True
  255.0641 [C15H10O4+H]+ 255.065184 4.25 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  137.023 0.6381 17
  181.0644 0.2769 7
  199.075 1.3159 34
  227.0701 0.7333 19
  237.0544 0.2616 7
  255.0641 38.5687 999
  256.0683 0.3795 10
//

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