MassBank Record: MSBNK-RIKEN_NPDepo-NGA01855
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
//
system version 2.2.8-SNAPSHOT