ACCESSION: MSBNK-MSSJ-MSJ02005
RECORD_TITLE: Acetylglycitin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-014i-0090000000-a0b8a77da83b75c51611
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  184.0526 0.4577 15
  196.0527 0.5039 17
  211.0398 0.9829 33
  223.0399 0.87 29
  239.0348 5.753 194
  240.0424 8.3219 281
  267.0297 6.8155 230
  268.0374 29.5842 999
  269.041 1.2397 42
  282.0532 6.3477 214
  283.0605 4.3429 147
//