ACCESSION: MSBNK-RIKEN_NPDepo-NGA01856
RECORD_TITLE: Physodic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Heterocyclic compounds, Dibenzoxepins

CH$NAME: Physodic acid
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₂₆H₃₀O₈
CH$EXACT_MASS: 470.5242
CH$SMILES: CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
CH$IUPAC: InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)
CH$LINK: CAS 84-24-2
CH$LINK: CHEMSPIDER 59174
CH$LINK: INCHIKEY KVTYWHGIZSCFLG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40232883
CH$LINK: PUBCHEM CID:65751

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+H]+

PK$SPLASH: splash10-00di-0000900000-d75d00cfb713c608ddbd
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  410.6 1.58 1
  410.7 2.97 2
  410.8 5.19 5
  410.9 7.83 7
  411.0 10.13 10
  411.1 11.68 11
  411.2 12.51 12
  411.3 12.32 12
  411.4 10.42 10
  411.5 6.83 6
  411.6 2.91 2
  452.6 1.36 1
  452.7 2.49 2
  452.8 4.48 4
  452.9 6.94 6
  453.0 9.08 9
  453.1 10.38 10
  453.2 10.91 10
  453.3 10.69 10
  453.4 9.22 9
  453.5 6.28 6
  453.6 2.81 2
  470.3 1.03 1
  470.4 2.98 2
  470.5 6.63 6
  470.6 12.32 12
  470.7 21.53 21
  470.8 36.34 36
  470.9 56.48 56
  471.0 77.41 77
  471.1 93.06 92
  471.2 100.0 99
  471.3 97.37 97
  471.4 84.13 84
  471.5 60.52 60
  471.6 32.27 32
  471.7 9.34 9
  471.8 0.0 0
//