ACCESSION: MSBNK-RIKEN_NPDepo-NGA02807
RECORD_TITLE: 3,3',4,4'-tetrahydroxylignan; 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$NAME: 3,3',4,4'-tetrahydroxylignan
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C₁₈H₂₂O₄
CH$EXACT_MASS: 302.3736
CH$SMILES: CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
CH$IUPAC: InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
CH$LINK: INCHIKEY HCZKYJDFEPMADG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022437
CH$LINK: PUBCHEM CID:4534

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$SPLASH: splash10-00dl-0900000000-166ff56b40201833eda6
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  122.2 0.57 0
  122.3 3.09 3
  122.4 10.15 10
  122.5 21.36 21
  122.6 35.5 35
  122.7 52.01 51
  122.8 70.65 70
  122.9 88.39 88
  123.0 99.34 99
  123.1 99.98 99
  123.2 91.98 91
  123.3 77.66 77
  123.4 56.91 56
  123.5 31.94 31
  123.6 10.71 10
  123.7 0.58 0
  132.5 0.31 0
  132.6 1.42 1
  132.7 4.24 4
  132.8 7.4 7
  132.9 9.15 9
  133.0 8.91 8
  133.1 7.55 7
  133.2 6.15 6
  133.3 4.98 4
  133.4 3.71 3
  133.5 2.22 2
  174.3 0.65 0
  174.4 1.74 1
  174.5 3.76 3
  174.6 6.79 6
  174.7 10.81 10
  174.8 15.42 15
  174.9 20.03 20
  175.0 24.24 24
  175.1 27.8 27
  175.2 30.16 30
  175.3 30.0 29
  175.4 25.55 25
  175.5 16.72 16
  175.6 6.79 6
  175.7 0.71 0
  192.2 1.24 1
  192.3 2.31 2
  192.4 3.91 3
  192.5 6.37 6
  192.6 10.88 10
  192.7 19.56 19
  192.8 33.12 33
  192.9 49.66 49
  193.0 65.94 65
  193.1 78.95 78
  193.2 86.51 86
  193.3 86.24 86
  193.4 75.14 75
  193.5 52.7 52
  193.6 25.52 25
  193.7 4.67 4
  193.8 0.0 0
//