ACCESSION: MSBNK-RIKEN_NPDepo-NGA01692
RECORD_TITLE: Eudesmin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014i-0239000000-0a99e09af57f6ceb60b8
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  150.4 3.05 3
  150.5 4.13 4
  150.6 6.13 6
  150.7 9.56 9
  150.8 14.06 14
  150.9 18.13 18
  151.0 20.01 19
  151.1 19.67 19
  151.2 18.54 18
  151.3 16.76 16
  151.4 12.83 12
  151.5 6.93 6
  151.6 1.58 1
  176.5 1.61 1
  176.6 3.32 3
  176.7 5.48 5
  176.8 7.25 7
  176.9 8.23 8
  177.0 9.14 9
  177.1 10.4 10
  177.2 10.81 10
  177.3 8.93 8
  177.4 5.23 5
  177.5 1.78 1
  188.4 1.26 1
  188.5 2.65 2
  188.6 4.52 4
  188.7 6.78 6
  188.8 9.71 9
  188.9 13.56 13
  189.0 17.22 17
  189.1 18.68 18
  189.2 17.16 17
  189.3 13.57 13
  189.4 8.97 8
  189.5 4.22 4
  200.7 3.7 3
  200.8 4.99 4
  200.9 8.13 8
  201.0 12.07 12
  201.1 14.24 14
  201.2 12.71 12
  201.3 8.24 8
  201.4 3.58 3
  218.7 2.57 2
  218.8 4.35 4
  218.9 7.7 7
  219.0 10.69 10
  219.1 10.91 10
  219.2 8.26 8
  219.3 4.83 4
  219.4 2.39 2
  230.6 1.45 1
  230.7 3.85 3
  230.8 7.7 7
  230.9 11.21 11
  231.0 12.24 12
  231.1 10.89 10
  231.2 9.13 9
  231.3 7.84 7
  231.4 6.06 6
  231.5 3.36 3
  297.5 1.99 1
  297.6 3.92 3
  297.7 7.7 7
  297.8 13.62 13
  297.9 20.64 20
  298.0 26.94 26
  298.1 31.05 31
  298.2 31.92 31
  298.3 28.39 28
  298.4 20.36 20
  298.5 10.62 10
  298.8 4.7 4
  298.9 9.18 9
  299.0 13.97 13
  299.1 16.96 16
  299.2 15.78 15
  299.3 10.48 10
  299.4 4.25 4
  338.7 1.79 1
  338.8 3.44 3
  338.9 5.74 5
  339.0 8.15 8
  339.1 9.66 9
  339.2 9.11 9
  339.3 6.43 6
  339.4 3.14 3
  350.5 1.44 1
  350.6 4.85 4
  350.7 12.09 12
  350.8 22.39 22
  350.9 33.1 33
  351.0 41.38 41
  351.1 47.25 47
  351.2 51.36 51
  351.3 49.93 49
  351.4 37.94 37
  351.5 18.55 18
  351.6 2.61 2
  368.3 1.86 1
  368.4 4.61 4
  368.5 7.79 7
  368.6 10.96 10
  368.7 17.53 17
  368.8 33.1 33
  368.9 57.99 57
  369.0 83.26 83
  369.1 98.12 98
  369.2 99.99 99
  369.3 92.99 92
  369.4 78.56 78
  369.5 55.09 55
  369.6 26.85 26
  369.7 5.14 5
  386.4 2.54 2
  386.5 3.91 3
  386.6 5.17 5
  386.7 7.15 7
  386.8 10.56 10
  386.9 15.21 15
  387.0 19.69 19
  387.1 22.36 22
  387.2 22.22 22
  387.3 19.19 19
  387.4 13.9 13
  387.5 7.76 7
  387.6 2.66 2
//