ACCESSION: MSBNK-MSSJ-MSJ00918
RECORD_TITLE: Daidzin; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0a4j-0960000000-48f4cc44bd76b38fa5e3
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0385 0.104 13
  68.9971 0.103 13
  81.0336 0.165 21
  91.0543 0.887 114
  119.0492 0.303 39
  121.0285 0.167 22
  128.0621 0.409 53
  129.07 0.355 46
  131.0493 0.151 19
  133.0285 0.208 27
  137.0233 2.549 328
  143.0857 0.21 27
  145.0285 0.408 52
  149.0235 0.25 32
  152.0623 0.495 64
  153.07 1.012 130
  157.065 0.453 58
  171.0806 0.485 62
  181.065 2.224 286
  184.0522 0.232 30
  197.0602 0.217 28
  199.0756 4.243 546
  209.0602 0.282 36
  227.0708 1.87 240
  237.0553 0.935 120
  255.0655 7.769 999
//