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MassBank Record: NGA02292

Gyrophoric acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+

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

ACCESSION: NGA02292
RECORD_TITLE: Gyrophoric acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-00di-0902200000-2dfd61e9c09fcc4fb338
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  172.0 2.08 2
  172.1 4.19 4
  172.2 7.34 7
  172.3 10.3 10
  172.4 12.6 12
  172.5 17.29 17
  172.6 28.93 28
  172.7 47.27 47
  172.8 67.05 66
  172.9 84.63 84
  173.0 98.02 97
  173.1 99.89 99
  173.2 81.39 81
  173.3 46.83 46
  173.4 14.5 14
  173.5 0.51 0
  322.1 1.23 1
  322.2 2.93 2
  322.3 6.79 6
  322.4 11.16 11
  322.5 13.86 13
  322.6 15.64 15
  322.7 18.16 18
  322.8 21.41 21
  322.9 22.9 22
  323.0 21.28 21
  323.1 17.86 17
  323.2 14.5 14
  323.3 9.86 9
  323.4 5.33 5
  490.3 2.14 2
  490.4 4.65 4
  490.5 8.76 8
  490.6 12.71 12
  490.7 14.88 14
  490.8 15.74 15
  490.9 16.65 16
  491.0 17.61 17
  491.1 17.3 17
  491.2 14.79 14
  491.3 10.49 10
  491.4 5.85 5
  491.5 2.49 2
//

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