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MassBank Record: MSBNK-MSSJ-MSJ00917

Daidzin; 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-MSJ00917
RECORD_TITLE: Daidzin; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2021.09.25
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$NAME: Daidzin
CH$COMPOUND_CLASS: 7-Hydroxyisoflavone
CH$FORMULA: C21H20O9
CH$EXACT_MASS: 416.11073
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 552-66-9
CH$LINK: CHEBI 42202
CH$LINK: CHEMSPIDER 97088
CH$LINK: INCHIKEY KYQZWONCHDNPDP-QNDFHXLGSA-N
CH$LINK: PUBCHEM CID:107971

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$FOCUSED_ION: PRECURSOR_M/Z 417.11801
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0290000000-e40854761c9f6fb95633
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  91.0543 0.309 13
  137.0234 1.935 79
  145.0286 0.36 15
  153.07 0.44 18
  181.0651 1.144 47
  199.0756 3.953 162
  227.0708 1.958 80
  237.0553 0.811 33
  255.0652 24.324 999
//

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