ACCESSION: MSBNK-MSSJ-MSJ00904
RECORD_TITLE: Acetyldaidzin; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0a4i-0590000000-9866b1cc95c903d6d446
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  91.0539 [C3H8O3-H]+ 91.038974 163.92 OCC(O)CO True
  119.0488 [C4H8O4-H]+ 119.033886 125.28 O=COCC(O)CO True
  128.0617 [C6H12O3-4H]+ 128.046795 116.39 O=C(OCCC(O)C)C False
  129.0695 [C6H12O3-3H]+ 129.05462 115.29 O=C(OCCC(O)C)C True
  133.0279 [C4H10O5-5H]+ 133.013152 110.86 OCC(O)C(O)C(O)O True
  137.0229 [C7H6O3-H]+ 137.023319 3.06 O=CC1=CC=C(O)C=C1O True
  145.028 [C9H6O2-H]+ 145.0284 2.76 O=C1C=COC=2C=CC=CC12 True
  149.0229 [C8H8O3-3H]+ 149.023324 2.85 O=CC1=CC=C(O)C=C1OC True
  152.0617 [C5H12O5]+ 152.067933 40.99 OCC(O)C(O)C(O)CO False
  153.0694 [C5H12O5+H]+ 153.075758 41.54 OCC(O)C(O)C(O)CO True
  157.0644 [C7H14O4-5H]+ 157.049529 94.68 O=C(OCCC(O)C(O)C)C True
  171.0801 [C8H10O4+H]+ 171.065184 87.19 OC1=CC=CC(OC(O)CO)=C1 True
  181.0643 [C6H12O6+H]+ 181.070661 35.13 OCC1OC(O)C(O)C(O)C1O True
  199.0749 [C9H12O5-H]+ 199.060108 74.3 OC1=CC=CC(OC(O)C(O)CO)=C1 True
  227.0699 [C14H12O3-H]+ 227.07027 1.63 OC1=CC=C(C=COC=2C=CC=C(O)C2)C=C1 True
  237.0544 [C15H10O3-H]+ 237.054615 0.91 O=C1C=2C=CC=CC2OC=C1C=3C=CC(O)=CC3 True
  255.0644 [C15H10O4+H]+ 255.065184 3.07 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0539 0.9936 33
  119.0488 0.4446 15
  128.0617 0.4786 16
  129.0695 0.5058 17
  133.0279 0.3839 13
  137.0229 4.5324 153
  145.028 0.7737 26
  149.0229 0.4238 14
  152.0617 0.5158 17
  153.0694 1.3268 45
  157.0644 0.7639 26
  171.0801 0.7765 26
  181.0643 3.2221 108
  199.0749 8.7791 296
  227.0699 4.0376 136
  237.0544 1.8071 61
  255.0644 29.6769 999
//