ACCESSION: MSBNK-RIKEN_NPDepo-NGA02290
RECORD_TITLE: Gyrophoric acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0900000000-237ee8efe0c9c11dad18
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  172.1 2.51 2
  172.2 4.32 4
  172.3 6.45 6
  172.4 11.51 11
  172.5 25.35 25
  172.6 50.97 50
  172.7 80.88 80
  172.8 99.79 99
  172.9 99.81 99
  173.0 88.83 88
  173.1 77.38 77
  173.2 64.05 63
  173.3 43.0 42
  173.4 18.74 18
  173.5 3.15 3
//