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MassBank Record: NGA02291

Gyrophoric acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NGA02291
RECORD_TITLE: Gyrophoric acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-00di-0900000000-259751fdf72bc012d561
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  172.0 1.0 0
  172.1 2.44 2
  172.2 5.36 5
  172.3 9.49 9
  172.4 15.24 15
  172.5 24.56 24
  172.6 38.7 38
  172.7 55.31 55
  172.8 69.98 69
  172.9 81.56 81
  173.0 92.44 92
  173.1 100.0 99
  173.2 93.42 93
  173.3 66.47 66
  173.4 30.14 30
  173.5 4.1 4
  322.7 3.22 3
  322.8 5.02 5
  322.9 8.08 8
  323.0 11.37 11
  323.1 12.94 12
  323.2 11.41 11
  323.3 7.47 7
  323.4 3.47 3
//

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