ACCESSION: MSBNK-RIKEN_NPDepo-NGA01109
RECORD_TITLE: Diphyllin; 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$NAME: Diphyllin
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C₂₁H₁₆O₇
CH$EXACT_MASS: 380.3575
CH$SMILES: COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
CH$IUPAC: InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
CH$LINK: CAS 22055-22-7
CH$LINK: CHEMSPIDER 90798
CH$LINK: INCHIKEY VMEJANRODATDOF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20176534
CH$LINK: PUBCHEM CID:100492

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$SPLASH: splash10-001i-0019000000-d9545c34d18138e95116
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  262.7 1.65 1
  262.8 3.12 3
  262.9 4.57 4
  263.0 5.55 5
  263.1 5.8 5
  263.2 5.38 5
  263.3 4.47 4
  276.5 4.07 4
  276.6 5.1 5
  276.7 8.39 8
  276.8 14.5 14
  276.9 21.93 21
  277.0 27.82 27
  277.1 30.16 30
  277.2 28.87 28
  277.3 24.5 24
  277.4 17.45 17
  277.5 9.34 9
  277.6 3.24 3
  278.7 3.62 3
  278.8 5.7 5
  278.9 8.25 8
  279.0 10.49 10
  279.1 11.56 11
  279.2 11.31 11
  279.3 10.07 10
  279.4 7.85 7
  279.5 4.74 4
  279.6 1.74 1
  290.6 1.87 1
  290.7 3.84 3
  290.8 6.46 6
  290.9 9.05 9
  291.0 11.12 11
  291.1 12.36 12
  291.2 12.13 12
  291.3 9.78 9
  291.4 5.81 5
  291.5 2.02 2
  304.3 2.44 2
  304.4 3.64 3
  304.5 6.49 6
  304.6 11.73 11
  304.7 19.85 19
  304.8 30.89 30
  304.9 43.42 43
  305.0 54.61 54
  305.1 61.91 61
  305.2 63.35 63
  305.3 56.49 56
  305.4 40.47 40
  305.5 20.13 20
  305.6 4.31 4
  306.6 1.32 1
  306.7 3.15 3
  306.8 6.67 6
  306.9 10.56 10
  307.0 13.04 13
  307.1 13.47 13
  307.2 12.51 12
  307.3 10.69 10
  307.4 7.77 7
  307.5 4.09 4
  308.7 3.16 3
  308.8 4.67 4
  308.9 6.23 6
  309.0 7.78 7
  309.1 9.28 9
  309.2 10.26 10
  309.3 9.81 9
  309.4 7.41 7
  309.5 3.85 3
  318.5 2.01 2
  318.6 3.54 3
  318.7 5.64 5
  318.8 8.32 8
  318.9 11.09 11
  319.0 13.0 12
  319.1 13.38 13
  319.2 12.14 12
  319.3 9.41 9
  319.4 5.76 5
  319.5 2.46 2
  332.1 2.26 2
  332.2 3.79 3
  332.3 5.48 5
  332.4 7.47 7
  332.5 10.15 10
  332.6 15.04 15
  332.7 25.82 25
  332.8 45.4 45
  332.9 70.23 70
  333.0 90.82 90
  333.1 100.0 99
  333.2 97.15 97
  333.3 83.29 83
  333.4 58.94 58
  333.5 29.59 29
  333.6 6.33 6
  333.7 0.0 0
  334.6 2.53 2
  334.7 4.49 4
  334.8 8.4 8
  334.9 13.19 13
  335.0 17.07 17
  335.1 18.83 18
  335.2 18.35 18
  335.3 15.74 15
  335.4 11.07 11
  335.5 5.44 5
  335.6 1.1 1
  336.5 3.27 3
  336.6 4.05 4
  336.7 5.91 5
  336.8 10.12 10
  336.9 16.38 16
  337.0 22.57 22
  337.1 26.62 26
  337.2 27.83 27
  337.3 25.95 25
  337.4 20.44 20
  337.5 12.05 12
  337.6 3.97 3
  350.6 3.03 3
  350.7 4.98 4
  350.8 9.22 9
  350.9 14.87 14
  351.0 19.63 19
  351.1 21.88 21
  351.2 21.53 21
  351.3 18.69 18
  351.4 13.26 13
  351.5 6.48 6
  351.6 1.15 1
  362.4 2.53 2
  362.5 3.52 3
  362.6 5.34 5
  362.7 9.22 9
  362.8 15.15 15
  362.9 21.53 21
  363.0 27.0 26
  363.1 31.43 31
  363.2 33.89 33
  363.3 31.32 31
  363.4 22.1 22
  363.5 9.91 9
  363.6 1.02 1
  380.4 2.09 2
  380.5 3.35 3
  380.6 4.47 4
  380.7 5.64 5
  380.8 7.78 7
  380.9 11.83 11
  381.0 17.13 17
  381.1 21.05 21
  381.2 21.05 21
  381.3 16.91 16
  381.4 10.68 10
  381.5 4.82 4
  381.6 1.1 1
//