ACCESSION: MSBNK-MSSJ-MSJ02017
RECORD_TITLE: Glycitin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 445.11402
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0090000000-2f1453df626291f55d79
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  268.0377 42.469 370
  282.0535 12.596 110
  283.0608 114.793 999
//