ACCESSION: MSBNK-RIKEN_NPDepo-NGA01689
RECORD_TITLE: Eudesmin; 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$NAME: Eudesmin
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C₂₂H₂₆O₆
CH$EXACT_MASS: 386.4489
CH$SMILES: COc1ccc([C@H]2OC[C@@H]3[C@@H](c4ccc(OC)c(OC)c4)OC[C@H]23)cc1OC
CH$IUPAC: InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1
CH$LINK: CAS 526-06-7
CH$LINK: CHEMSPIDER 65896 204828
CH$LINK: INCHIKEY PEUUVVGQIVMSAW-RZTYQLBFSA-N
CH$LINK: COMPTOX DTXSID50951699
CH$LINK: PUBCHEM CID:73117

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$SPLASH: splash10-0udi-0952000000-cce1ee19833f4b5e659a
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
  135.7 2.09 2
  135.8 5.11 5
  135.9 9.48 9
  136.0 11.95 11
  136.1 10.4 10
  136.2 6.38 6
  136.3 3.07 3
  138.7 2.47 2
  138.8 3.45 3
  138.9 4.38 4
  139.0 5.29 5
  139.1 5.68 5
  139.2 5.06 5
  139.3 3.7 3
  150.2 1.83 1
  150.3 2.79 2
  150.4 5.09 5
  150.5 9.73 9
  150.6 17.76 17
  150.7 30.0 29
  150.8 47.84 47
  150.9 70.71 70
  151.0 91.6 91
  151.1 99.88 99
  151.2 91.2 91
  151.3 70.9 70
  151.4 46.95 46
  151.5 24.54 24
  151.6 7.72 7
  151.7 0.13 0
  164.4 0.5 0
  164.5 2.2 2
  164.6 5.77 5
  164.7 9.66 9
  164.8 12.07 12
  164.9 13.08 13
  165.0 14.44 14
  165.1 16.88 16
  165.2 18.48 18
  165.3 16.58 16
  165.4 10.98 10
  165.5 4.67 4
  165.8 1.89 1
  165.9 3.47 3
  166.0 5.19 5
  166.1 6.04 6
  166.2 5.28 5
  166.3 3.22 3
  173.5 2.05 2
  173.6 3.4 3
  173.7 7.41 7
  173.8 12.46 12
  173.9 15.12 15
  174.0 14.23 14
  174.1 11.86 11
  174.2 9.57 9
  174.3 6.78 6
  174.4 3.37 3
  176.3 0.48 0
  176.4 1.73 1
  176.5 4.47 4
  176.6 7.4 7
  176.7 9.88 9
  176.8 13.51 13
  176.9 19.63 19
  177.0 25.59 25
  177.1 26.54 26
  177.2 21.16 21
  177.3 13.2 13
  177.4 6.88 6
  177.5 3.3 3
  187.5 2.17 2
  187.6 2.93 2
  187.7 5.51 5
  187.8 10.12 10
  187.9 14.85 14
  188.0 17.0 16
  188.1 15.56 15
  188.2 12.12 12
  188.3 9.17 9
  188.4 7.4 7
  188.7 5.53 5
  188.8 10.22 10
  188.9 17.66 17
  189.0 25.55 25
  189.1 31.72 31
  189.2 33.92 33
  189.3 30.04 30
  189.4 20.41 20
  189.5 9.16 9
  189.6 1.32 1
  200.2 0.62 0
  200.3 2.31 2
  200.4 5.48 5
  200.5 8.31 8
  200.6 8.51 8
  200.7 7.21 7
  200.8 9.19 9
  200.9 17.34 17
  201.0 28.8 28
  201.1 38.31 38
  201.2 42.8 42
  201.3 40.87 40
  201.4 31.85 31
  201.5 18.24 18
  201.6 6.04 6
  201.7 0.03 0
  202.5 0.79 0
  202.6 3.04 3
  202.7 7.81 7
  202.8 13.95 13
  202.9 18.46 18
  203.0 19.06 19
  203.1 16.65 16
  203.2 13.75 13
  203.3 11.32 11
  203.4 8.59 8
  203.5 5.41 5
  203.6 2.76 2
  230.6 0.85 0
  230.7 3.01 3
  230.8 6.22 6
  230.9 9.01 9
  231.0 10.57 10
  231.1 11.38 11
  231.2 11.56 11
  231.3 10.05 10
  231.4 6.45 6
  231.5 2.48 2
  267.7 2.9 2
  267.8 4.65 4
  267.9 8.12 8
  268.0 11.07 11
  268.1 11.42 11
  268.2 9.74 9
  268.3 7.89 7
  268.4 6.22 6
  268.5 4.0 3
  282.7 1.04 1
  282.8 3.89 3
  282.9 9.59 9
  283.0 15.51 15
  283.1 17.97 17
  283.2 15.63 15
  283.3 10.46 10
  283.4 5.35 5
  283.5 1.94 1
  283.8 1.37 1
  283.9 4.0 3
  284.0 6.6 6
  284.1 7.29 7
  284.2 5.56 5
  284.3 2.88 2
  288.8 2.94 2
  288.9 4.27 4
  289.0 6.07 6
  289.1 8.36 8
  289.2 10.18 10
  289.3 9.86 9
  289.4 6.99 6
  289.5 3.22 3
  292.7 1.68 1
  292.8 3.73 3
  292.9 5.49 5
  293.0 5.7 5
  293.1 4.51 4
  297.5 5.22 5
  297.6 5.28 5
  297.7 6.78 6
  297.8 13.27 13
  297.9 22.94 22
  298.0 30.28 30
  298.1 31.91 31
  298.2 28.4 28
  298.3 21.34 21
  298.4 12.36 12
  298.5 4.53 4
  304.9 3.25 3
  305.0 6.55 6
  305.1 11.55 11
  305.2 15.33 15
  305.3 15.13 15
  305.4 10.72 10
  305.5 4.86 4
  305.6 0.84 0
  307.7 2.44 2
  307.8 3.43 3
  307.9 4.5 4
  308.0 5.75 5
  308.1 6.53 6
  308.2 5.73 5
  308.3 3.43 3
  310.5 1.19 1
  310.6 2.73 2
  310.7 4.18 4
  310.8 4.88 4
  310.9 5.42 5
  311.0 6.45 6
  311.1 7.03 7
  311.2 5.7 5
  311.3 2.93 2
  319.1 3.87 3
  319.2 5.41 5
  319.3 6.82 6
  319.4 6.83 6
  319.5 5.91 5
  319.6 5.89 5
  319.7 7.51 7
  319.8 9.46 9
  319.9 10.35 10
  320.0 10.49 10
  320.1 11.23 11
  320.2 12.77 12
  320.3 13.39 13
  320.4 11.28 11
  320.5 6.82 6
  320.6 2.58 2
  323.6 1.58 1
  323.7 4.76 4
  323.8 7.67 7
  323.9 8.15 8
  324.0 6.3 6
  324.1 4.17 4
  350.7 2.22 2
  350.8 3.87 3
  350.9 5.62 5
  351.0 6.63 6
  351.1 6.7 6
  351.2 6.39 6
  351.3 5.81 5
  351.4 4.43 4
  351.5 2.38 2
//