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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02805

3,3',4,4'-tetrahydroxylignan; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02805
RECORD_TITLE: 3,3',4,4'-tetrahydroxylignan; 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$NAME: 3,3',4,4'-tetrahydroxylignan
CH$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$SPLASH: splash10-00di-0900000000-7e677aa9fafe6f9ecc56
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  122.2 0.68 0
  122.3 2.2 2
  122.4 6.27 6
  122.5 13.53 13
  122.6 24.61 24
  122.7 40.97 40
  122.8 62.18 62
  122.9 82.94 82
  123.0 96.5 96
  123.1 99.99 99
  123.2 92.69 92
  123.3 73.05 72
  123.4 43.68 43
  123.5 15.56 15
  123.6 0.96 0
  132.5 1.03 1
  132.6 2.82 2
  132.7 4.97 4
  132.8 6.48 6
  132.9 7.12 7
  133.0 7.5 7
  133.1 7.99 7
  133.2 8.1 8
  133.3 7.08 7
  133.4 4.86 4
  133.5 2.31 2
//

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