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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01535

Acetyldiphyllin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01535
RECORD_TITLE: Acetyldiphyllin; 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: Plant

CH$NAME: Acetyldiphyllin
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C23H18O8
CH$EXACT_MASS: 422.3951
CH$SMILES: COc1cc2c(OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
CH$IUPAC: InChI=1S/C23H18O8/c1-11(24)31-22-14-8-18(27-3)17(26-2)7-13(14)20(21-15(22)9-28-23(21)25)12-4-5-16-19(6-12)30-10-29-16/h4-8H,9-10H2,1-3H3
CH$LINK: INCHIKEY KEGZEHANNYRNOK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1760987

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$SPLASH: splash10-0089-0009500000-50591a9a483ba757192c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  362.5 2.02 2
  362.6 3.37 3
  362.7 5.71 5
  362.8 9.17 9
  362.9 13.09 13
  363.0 16.27 16
  363.1 17.73 17
  363.2 16.95 16
  363.3 13.84 13
  363.4 9.02 9
  363.5 4.0 3
  380.3 1.92 1
  380.4 4.12 4
  380.5 8.05 8
  380.6 15.18 15
  380.7 27.77 27
  380.8 46.9 46
  380.9 69.65 69
  381.0 89.46 89
  381.1 100.0 99
  381.2 98.23 98
  381.3 83.9 83
  381.4 59.33 59
  381.5 31.1 31
  381.6 8.64 8
  381.7 0.0 0
  422.3 1.2 1
  422.4 2.82 2
  422.5 6.04 6
  422.6 12.38 12
  422.7 23.39 23
  422.8 38.66 38
  422.9 54.88 54
  423.0 67.5 67
  423.1 73.19 73
  423.2 70.44 70
  423.3 59.03 58
  423.4 40.73 40
  423.5 20.66 20
  423.6 5.39 5
  423.7 0.0 0
//

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