ACCESSION: MSBNK-RIKEN_NPDepo-NGA02806
RECORD_TITLE: 3,3',4,4'-tetrahydroxylignan; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0900000000-741ce3792ac0c408e5a2
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  122.2 1.08 1
  122.3 2.08 2
  122.4 6.3 6
  122.5 14.79 14
  122.6 28.11 28
  122.7 46.18 46
  122.8 67.71 67
  122.9 88.11 88
  123.0 99.99 99
  123.1 99.03 98
  123.2 87.49 87
  123.3 69.49 69
  123.4 46.99 46
  123.5 23.36 23
  123.6 5.8 5
  132.5 1.33 1
  132.6 2.48 2
  132.7 3.91 3
  132.8 5.44 5
  132.9 6.66 6
  133.0 7.09 7
  133.1 6.74 6
  133.2 5.88 5
  133.3 4.56 4
  133.4 2.78 2
  174.5 0.47 0
  174.6 2.14 2
  174.7 5.84 5
  174.8 11.08 11
  174.9 15.87 15
  175.0 18.16 18
  175.1 17.62 17
  175.2 15.43 15
  175.3 12.46 12
  175.4 8.68 8
  175.5 4.45 4
  175.6 1.11 1
  192.5 2.54 2
  192.6 3.45 3
  192.7 4.92 4
  192.8 7.44 7
  192.9 10.88 10
  193.0 14.26 14
  193.1 16.22 16
  193.2 16.01 15
  193.3 13.77 13
  193.4 10.08 10
  193.5 5.68 5
  193.6 1.85 1
//