MassBank Record: MSBNK-RIKEN_NPDepo-NGA02805
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
//
system version 2.2.8-SNAPSHOT