ACCESSION: MSBNK-RIKEN_NPDepo-NGA01533
RECORD_TITLE: Acetyldiphyllin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001i-0009000000-fd7c257aab56f8594688
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  276.7 2.02 2
  276.8 3.32 3
  276.9 4.81 4
  277.0 5.88 5
  277.1 6.25 6
  277.2 5.98 5
  277.3 5.11 5
  277.4 3.64 3
  304.5 1.94 1
  304.6 3.59 3
  304.7 7.01 7
  304.8 12.12 12
  304.9 17.84 17
  305.0 22.53 22
  305.1 24.71 24
  305.2 23.54 23
  305.3 19.09 19
  305.4 12.5 12
  305.5 5.88 5
  305.6 1.4 1
  306.8 2.89 2
  306.9 4.39 4
  307.0 5.83 5
  307.1 6.75 6
  307.2 6.83 6
  307.3 5.92 5
  307.4 4.11 4
  307.5 1.98 1
  318.7 3.05 3
  318.8 4.67 4
  318.9 6.86 6
  319.0 8.86 8
  319.1 9.82 9
  319.2 9.35 9
  319.3 7.5 7
  319.4 4.74 4
  319.5 2.05 2
  332.3 1.73 1
  332.4 3.99 3
  332.5 7.57 7
  332.6 12.33 12
  332.7 19.05 19
  332.8 29.13 29
  332.9 42.13 42
  333.0 54.4 54
  333.1 61.15 61
  333.2 59.47 59
  333.3 49.1 49
  333.4 32.5 32
  333.5 15.0 14
  333.6 2.62 2
  334.6 1.81 1
  334.7 3.0 2
  334.8 4.81 4
  334.9 6.89 6
  335.0 8.53 8
  335.1 9.29 9
  335.2 9.07 9
  335.3 7.7 7
  335.4 5.21 5
  335.5 2.38 2
  336.5 1.46 1
  336.6 2.96 2
  336.7 6.19 6
  336.8 11.2 11
  336.9 16.8 16
  337.0 21.17 21
  337.1 23.19 23
  337.2 22.49 22
  337.3 18.82 18
  337.4 12.57 12
  337.5 5.77 5
  337.6 1.08 1
  350.5 1.9 1
  350.6 3.03 3
  350.7 4.98 4
  350.8 8.26 8
  350.9 12.57 12
  351.0 16.7 16
  351.1 19.12 19
  351.2 18.55 18
  351.3 14.64 14
  351.4 8.66 8
  351.5 3.11 3
  362.3 1.5 1
  362.4 2.99 2
  362.5 5.05 5
  362.6 8.3 8
  362.7 14.34 14
  362.8 24.27 24
  362.9 36.54 36
  363.0 47.2 47
  363.1 52.59 52
  363.2 51.0 50
  363.3 42.26 42
  363.4 28.06 28
  363.5 12.89 12
  363.6 2.29 2
  380.2 0.7 0
  380.3 2.63 2
  380.4 6.02 6
  380.5 10.83 10
  380.6 18.22 18
  380.7 30.49 30
  380.8 48.63 48
  380.9 69.98 69
  381.0 88.96 88
  381.1 100.0 99
  381.2 99.5 99
  381.3 85.85 85
  381.4 60.77 60
  381.5 31.48 31
  381.6 8.31 8
  381.7 0.0 0
//