ACCESSION: MSBNK-MSSJ-MSJ02006
RECORD_TITLE: Acetylglycitin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-014l-0190000000-bc4c0ef03868a048aa0b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  155.0499 0.504 35
  183.0449 1.1945 82
  184.0525 1.4301 98
  195.0449 0.7149 49
  196.0526 1.4415 99
  211.0398 2.8565 196
  223.0399 1.2745 87
  239.0347 8.2727 567
  240.0423 12.4424 853
  267.0297 4.6564 319
  268.0374 14.5744 999
  282.0531 1.4569 100
//