ACCESSION: MSBNK-MSSJ-MSJ02013
RECORD_TITLE: Glycitin; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.10.16
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$NAME: Glycitin
CH$COMPOUND_CLASS: Natural product; Hydroxyisoflavone
CH$FORMULA: C₂₂H₂₂O₁₀
CH$EXACT_MASS: 446.12130
CH$SMILES: COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
CH$LINK: CAS 40246-10-4
CH$LINK: CHEBI 80373
CH$LINK: CHEMSPIDER 163248
CH$LINK: INCHIKEY OZBAVEKZGSOMOJ-MIUGBVLSSA-N
CH$LINK: PUBCHEM CID:187808

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$FOCUSED_ION: PRECURSOR_M/Z 447.12858
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00du-0190000000-b4e936abe44c5d1e5f63
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  118.0408 0.4116 43
  141.0695 0.38001 39
  167.0334 0.34035 35
  168.0566 0.59059 61
  169.0643 0.85617 89
  196.0515 0.48941 51
  197.0593 1.49975 155
  214.0621 0.54573 57
  225.0542 1.75295 182
  229.0856 1.46477 152
  242.0569 4.90591 508
  270.0516 9.6422 999
  285.0751 6.60834 685
//