ACCESSION: MSBNK-RIKEN_NPDepo-NGA02289
RECORD_TITLE: Gyrophoric acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Carboxylic acids

CH$NAME: Gyrophoric acid
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₂₄H₂₀O₁₀
CH$EXACT_MASS: 468.421
CH$SMILES: Cc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc(O)c1C(=O)O
CH$IUPAC: InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
CH$LINK: CAS 548-89-0
CH$LINK: CHEMSPIDER 119550
CH$LINK: INCHIKEY ATQPZSQVWCPVGV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30203289
CH$LINK: PUBCHEM CID:135728

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+

PK$SPLASH: splash10-00di-0900000000-2b59ba27fb52a09dba7f
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  172.2 2.25 2
  172.3 4.27 4
  172.4 14.83 14
  172.5 35.67 35
  172.6 57.85 57
  172.7 70.6 70
  172.8 74.29 74
  172.9 79.42 79
  173.0 90.7 90
  173.1 98.06 97
  173.2 87.59 87
  173.3 58.66 58
  173.4 25.77 25
  173.5 5.04 5
//