ACCESSION: MSBNK-MSSJ-MSJ00950
RECORD_TITLE: Acetylgenistin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2021.10.02
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$NAME: Acetylgenistin
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₃H₂₂O₁₁
CH$EXACT_MASS: 474.11621
CH$SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O
CH$IUPAC: InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1
CH$LINK: CAS 73566-30-0
CH$LINK: CHEMSPIDER 4475040
CH$LINK: INCHIKEY DXWGBJJLEDQBKS-LDBVRRDLSA-N
CH$LINK: PUBCHEM CID:5315831

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 473.10894
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0290000000-c1f68f1ee87b967f995a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  63.024 0.5359 12
  65.0032 0.4419 10
  91.019 0.9117 20
  107.0139 1.3041 29
  132.0217 3.7055 82
  133.0295 4.5211 100
  135.0088 1.5827 35
  135.0451 0.9609 21
  155.0503 0.7112 16
  157.0295 0.8667 19
  159.0452 2.2653 50
  167.0503 1.0223 23
  169.0659 0.9687 22
  180.0581 1.7464 39
  181.0659 2.2815 51
  183.0452 2.4227 54
  184.0531 0.8774 19
  195.0452 2.5863 57
  196.0531 2.2388 50
  197.0608 1.2779 28
  199.0401 1.0112 22
  201.0558 2.1145 47
  211.0402 8.0023 178
  212.0477 2.0116 45
  223.0402 3.8602 86
  224.048 4.798 107
  225.0557 2.0068 45
  226.0273 1.9253 43
  239.0352 14.6748 326
  240.0427 5.2594 117
  267.0301 17.2877 384
  268.0378 30.4421 676
  269.0455 44.9853 999
//