ACCESSION: MSBNK-RIKEN_NPDepo-NGA02808
RECORD_TITLE: 3,3',4,4'-tetrahydroxylignan; 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$NAME: 3,3',4,4'-tetrahydroxylignan
CH$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$SPLASH: splash10-0006-0900000000-dcdb9fe41d78293d1f4a
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  122.3 1.08 1
  122.4 2.65 2
  122.5 5.72 5
  122.6 10.8 10
  122.7 17.57 17
  122.8 24.8 24
  122.9 30.8 30
  123.0 33.82 33
  123.1 32.84 32
  123.2 28.21 28
  123.3 21.24 21
  123.4 13.35 13
  123.5 6.22 6
  123.6 1.62 1
  174.6 1.89 1
  174.7 3.66 3
  174.8 6.64 6
  174.9 10.06 10
  175.0 12.38 12
  175.1 12.9 12
  175.2 12.41 12
  175.3 11.56 11
  175.4 9.69 9
  175.5 6.26 6
  175.6 2.53 2
  192.2 0.01 0
  192.3 1.18 1
  192.4 4.71 4
  192.5 9.82 9
  192.6 16.55 16
  192.7 27.1 27
  192.8 43.92 43
  192.9 65.58 65
  193.0 85.67 85
  193.1 97.63 97
  193.2 100.0 99
  193.3 94.34 94
  193.4 79.74 79
  193.5 54.87 54
  193.6 25.6 25
  193.7 3.67 3
  302.5 1.07 1
  302.6 2.26 2
  302.7 3.93 3
  302.8 6.46 6
  302.9 9.91 9
  303.0 13.19 13
  303.1 14.75 14
  303.2 14.33 14
  303.3 12.71 12
  303.4 10.15 10
  303.5 6.48 6
  303.6 2.58 2
//