ACCESSION: MSBNK-RIKEN_NPDepo-NGA01853
RECORD_TITLE: Physodic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0003900000-43336209b6a66e15bffa
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  176.7 2.19 2
  176.8 3.55 3
  176.9 4.98 4
  177.0 6.01 6
  177.1 6.3 6
  177.2 5.86 5
  177.3 4.87 4
  177.4 3.49 3
  248.8 2.32 2
  248.9 3.54 3
  249.0 4.63 4
  249.1 5.12 5
  249.2 4.89 4
  249.3 4.07 4
  249.4 2.85 2
  300.8 2.15 2
  300.9 3.37 3
  301.0 4.53 4
  301.1 5.24 5
  301.2 5.34 5
  301.3 4.83 4
  301.4 3.67 3
  301.5 2.05 2
  356.6 1.72 1
  356.7 3.09 3
  356.8 5.38 5
  356.9 8.58 8
  357.0 12.04 12
  357.1 14.53 14
  357.2 15.01 14
  357.3 13.36 13
  357.4 10.15 10
  357.5 6.22 6
  357.6 2.6 2
  382.7 2.75 2
  382.8 4.42 4
  382.9 6.56 6
  383.0 8.55 8
  383.1 9.6 9
  383.2 9.25 9
  383.3 7.57 7
  383.4 5.08 5
  383.5 2.57 2
  384.7 1.69 1
  384.8 3.3 3
  384.9 5.69 5
  385.0 8.42 8
  385.1 10.76 10
  385.2 12.0 11
  385.3 11.64 11
  385.4 9.53 9
  385.5 6.17 6
  385.6 2.71 2
  410.3 0.94 0
  410.4 2.62 2
  410.5 5.99 5
  410.6 12.17 12
  410.7 22.67 22
  410.8 38.35 38
  410.9 57.94 57
  411.0 77.78 77
  411.1 93.18 93
  411.2 100.0 99
  411.3 95.18 95
  411.4 77.54 77
  411.5 50.32 50
  411.6 22.39 22
  411.7 3.4 3
//