MassBank Record: MSBNK-RIKEN_NPDepo-NGA01856
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
//
system version 2.2.8-SNAPSHOT