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MassBank Record: MSBNK-MSSJ-MSJ00893

Malonyldaidzin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V

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

ACCESSION: MSBNK-MSSJ-MSJ00893
RECORD_TITLE: Malonyldaidzin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0udi-0090000000-6df4ffb67e4240db2c92
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  237.056 [C15H10O3-H]- 237.055712 1.22 O=C1C=2C=CC=CC2OC=C1C=3C=CC(O)=CC3 True
  252.0432 [C15H10O4-2H]- 252.042806 1.56 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 False
  253.0496 [C15H10O4-H]- 253.050631 4.07 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 True
  267.0665 [C16H12O4-H]- 267.066271 0.86 O=C1C(=COC2=CC(OC)=CC=C21)C=3C=CC(O)=CC3 True
  275.0716 [C14H14O6-3H]- 275.056114 56.3 O=C(OCCOCOC1=CC=C2C(=O)C=COC2=C1)C True
  295.0601 [C17H14O5-3H]- 295.06121 3.76 O=C1C(=COC2=CC(OCCO)=CC=C12)C=3C=CC(O)=CC3 True
  319.0615 [C15H16O8-5H]- 319.045957 48.71 O=C1C=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12 True
  337.0719 [C19H18O6-5H]- 337.071775 0.37 O=C1C(=COC2=CC(OCOC(C)CO)=CC=C12)C=3C=CC(O)=CC3 True
  457.1135 [C23H22O10-H]- 457.114031 1.16 O=C(OCC1OC(OC2=CC=C3C(=O)C(=COC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O)C True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  237.056 22.766 33
  252.0432 13.897 20
  253.0496 693.9 999
  253.8083 80.674 116
  254.0527 326.099 469
  267.0665 36.305 52
  275.0716 23.378 34
  295.0601 333.596 480
  296.0649 18.478 27
  319.0615 17.143 25
  337.0719 26.06 38
  457.1135 21.815 31
//

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