MassBank Record: MSBNK-RIKEN_NPDepo-NGA01854
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
//
system version 2.2.8-SNAPSHOT