ACCESSION: MSBNK-MSSJ-MSJ00905
RECORD_TITLE: Acetyldaidzin; ESI-QTOF; MS; NEGATIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-0uxr-0070672009-630299cc8893fd31b6ba
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  253.0545 1550.07 999
  254.058 256.97 166
  457.1188 826.67 533
  457.6196 83.39 54
  458.1224 196.07 126
  493.0961 313.28 202
  494.0996 77.86 50
  495.0941 115.11 74
  503.1249 312.66 202
  504.1279 88.63 57
  517.1405 292.09 188
  518.1442 79.28 51
  547.1511 728.26 469
  548.1547 209.17 135
  686.179 265.47 171
  686.6807 205.16 132
  687.182 92.05 59
  915.2412 1167.99 753
  915.7413 198.85 128
  916.2447 606.85 391
  917.2481 177.43 114
//