ACCESSION: MSBNK-RIKEN_NPDepo-NGA01855
RECORD_TITLE: Physodic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0229-0001900000-5db10eabe8aa4368c1b7
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  356.7 2.16 2
  356.8 4.12 4
  356.9 7.08 7
  357.0 10.05 10
  357.1 11.68 11
  357.2 11.46 11
  357.3 9.62 9
  357.4 6.66 6
  357.5 3.31 3
  382.6 2.76 2
  382.7 4.13 4
  382.8 6.4 6
  382.9 9.36 9
  383.0 12.01 11
  383.1 13.29 13
  383.2 12.67 12
  383.3 10.15 10
  383.4 6.31 6
  383.5 2.47 2
  384.5 1.13 1
  384.6 2.27 2
  384.7 4.37 4
  384.8 7.63 7
  384.9 11.62 11
  385.0 15.47 15
  385.1 18.46 18
  385.2 20.22 20
  385.3 20.21 20
  385.4 17.51 17
  385.5 12.02 12
  385.6 5.58 5
  385.7 0.89 0
  410.3 0.68 0
  410.4 2.47 2
  410.5 5.87 5
  410.6 11.55 11
  410.7 21.2 21
  410.8 36.49 36
  410.9 56.27 56
  411.0 75.82 75
  411.1 89.78 89
  411.2 95.11 95
  411.3 90.36 90
  411.4 74.49 74
  411.5 49.42 49
  411.6 22.73 22
  411.7 3.94 3
  426.5 1.38 1
  426.6 2.7 2
  426.7 5.19 5
  426.8 9.53 9
  426.9 15.64 15
  427.0 22.11 22
  427.1 26.9 26
  427.2 28.65 28
  427.3 26.92 26
  427.4 21.76 21
  427.5 14.08 14
  427.6 6.22 6
  427.7 1.05 1
  452.4 1.75 1
  452.5 3.87 3
  452.6 7.28 7
  452.7 12.58 12
  452.8 20.29 20
  452.9 29.96 29
  453.0 39.61 39
  453.1 46.89 46
  453.2 50.42 50
  453.3 49.22 49
  453.4 41.91 41
  453.5 28.54 28
  453.6 13.19 13
  453.7 1.96 1
  470.3 1.52 1
  470.4 2.99 2
  470.5 5.74 5
  470.6 11.3 11
  470.7 21.92 21
  470.8 38.85 38
  470.9 60.14 60
  471.0 80.74 80
  471.1 95.15 95
  471.2 100.0 99
  471.3 93.8 93
  471.4 76.17 76
  471.5 49.83 49
  471.6 22.57 22
  471.7 3.62 3
//