ACCESSION: MSBNK-RIKEN_NPDepo-NGA01854
RECORD_TITLE: Physodic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0002900000-2a013c0335aac220fcbb
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  356.7 2.27 2
  356.8 4.22 4
  356.9 7.19 7
  357.0 10.27 10
  357.1 12.36 12
  357.2 12.86 12
  357.3 11.69 11
  357.4 8.92 8
  357.5 5.11 5
  357.6 1.62 1
  382.6 1.99 1
  382.7 3.64 3
  382.8 5.85 5
  382.9 8.21 8
  383.0 10.08 10
  383.1 10.92 10
  383.2 10.42 10
  383.3 8.46 8
  383.4 5.39 5
  383.5 2.29 2
  384.5 1.59 1
  384.6 2.67 2
  384.7 4.2 4
  384.8 6.54 6
  384.9 9.78 9
  385.0 13.27 13
  385.1 15.99 15
  385.2 17.22 17
  385.3 16.72 16
  385.4 14.34 14
  385.5 10.22 10
  385.6 5.34 5
  385.7 1.52 1
  410.3 0.59 0
  410.4 2.02 2
  410.5 5.84 5
  410.6 13.16 13
  410.7 24.75 24
  410.8 40.81 40
  410.9 60.19 60
  411.0 79.65 79
  411.1 94.34 94
  411.2 100.0 99
  411.3 94.41 94
  411.4 77.34 77
  411.5 51.53 51
  411.6 24.32 24
  411.7 4.76 4
  411.8 0.0 0
  426.6 2.29 2
  426.7 3.55 3
  426.8 5.52 5
  426.9 8.31 8
  427.0 11.56 11
  427.1 14.55 14
  427.2 16.37 16
  427.3 15.97 15
  427.4 12.78 12
  427.5 7.69 7
  427.6 2.82 2
  452.5 1.56 1
  452.6 2.79 2
  452.7 5.05 5
  452.8 8.8 8
  452.9 13.59 13
  453.0 18.04 18
  453.1 20.98 20
  453.2 22.13 22
  453.3 21.32 21
  453.4 17.87 17
  453.5 11.77 11
  453.6 5.06 5
  453.7 0.6 0
  470.6 1.97 1
  470.7 3.17 3
  470.8 5.05 5
  470.9 7.53 7
  471.0 9.92 9
  471.1 11.5 11
  471.2 12.05 12
  471.3 11.54 11
  471.4 9.68 9
  471.5 6.48 6
  471.6 2.91 2
//