ACCESSION: MSBNK-MSSJ-MSJ02003
RECORD_TITLE: Acetylglycitin; 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$NAME: Acetylglycitin
CH$COMPOUND_CLASS: Natural product; glycitin
CH$FORMULA: C₂₄H₂₄O₁₁
CH$EXACT_MASS: 488.13186
CH$SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O
CH$IUPAC: InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
CH$LINK: CAS 134859-96-4
CH$LINK: CHEBI 133348
CH$LINK: CHEMSPIDER 8403585
CH$LINK: INCHIKEY DUBPGEJGGVZKDD-PFKOEMKTSA-N
CH$LINK: PUBCHEM CID:10228095

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$FOCUSED_ION: PRECURSOR_M/Z 487.12459
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0090100000-c11237953c42bc6953f6
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  268.0366 15.0942 268
  282.0523 15.9376 283
  283.0597 56.2848 999
  284.0635 2.5532 45
  487.1228 14.4905 257
//