ACCESSION: MSBNK-MSSJ-MSJ02012
RECORD_TITLE: Glycitin; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-000i-0090000000-816420a602c137330ab2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  197.0592 0.8659 36
  225.0541 1.5534 65
  229.0853 1.5993 66
  242.0568 2.1044 87
  270.0514 9.6942 403
  285.0746 24.0422 999
//