ACCESSION: MSBNK-MSSJ-MSJ00964
RECORD_TITLE: Genistin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2021.10.09
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$NAME: Genistin
CH$COMPOUND_CLASS: 7-hydroxyisoflavone
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.10565
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 529-59-9
CH$LINK: CHEBI 27514
CH$LINK: CHEMSPIDER 4444736
CH$LINK: INCHIKEY ZCOLJUOHXJRHDI-CMWLGVBASA-N
CH$LINK: PUBCHEM CID:5281377

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 431.09837
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0290000000-2450e0652a4ef05dc282
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  63.0238 1.0898 25
  65.0031 0.8342 19
  91.0187 1.4002 33
  107.0136 2.1164 49
  132.0215 4.3565 102
  133.0292 7.4983 175
  135.0085 1.7822 42
  135.0449 1.7681 41
  157.0293 1.3551 32
  159.0449 3.6869 86
  180.0579 2.5165 59
  181.0656 2.9889 70
  183.0449 3.4304 80
  195.0449 3.0478 71
  196.0526 2.6575 62
  201.0555 2.7337 64
  211.0398 8.6623 202
  212.0467 2.2415 52
  223.0399 3.9772 93
  224.0475 5.3655 125
  225.0552 2.3692 55
  239.0348 13.9776 327
  240.0419 5.4752 128
  267.0297 15.6994 367
  268.0373 21.3827 500
  269.045 42.7442 999
//