ACCESSION: MSBNK-MSSJ-MSJ00902
RECORD_TITLE: Acetyldaidzin; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2021.12.07
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$NAME: Acetyldaidzin
CH$COMPOUND_CLASS: Glycosyloxyisoflavone
CH$FORMULA: C₂₃H₂₂O₁₀
CH$EXACT_MASS: 458.12130
CH$SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
CH$IUPAC: InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
CH$LINK: CAS 71385-83-6
CH$LINK: CHEBI 133395
CH$LINK: CHEMSPIDER 137518
CH$LINK: INCHIKEY ZMOZJTDOTOZVRT-DODNOZFWSA-N
CH$LINK: PUBCHEM CID:156155

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 459.12858
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0090000000-691a00587bfafd5fa490
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
255.0631 [C15H10O4+H]+ 255.065184 8.17 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 True
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
255.0631 157.163 999
//