ACCESSION: MSBNK-RIKEN_NPDepo-NGA02299
RECORD_TITLE: 2'-Hydroxy-2,4,4'-trimethoxychalcone; 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: Animal, Pyrans

CH$NAME: 2'-Hydroxy-2,4,4'-trimethoxychalcone
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₁₈H₁₈O₅
CH$EXACT_MASS: 314.3412
CH$SMILES: COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)c(O)c1
CH$IUPAC: InChI=1S/C18H18O5/c1-21-13-7-8-15(17(20)10-13)16(19)9-5-12-4-6-14(22-2)11-18(12)23-3/h4-11,20H,1-3H3/b9-5+
CH$LINK: CHEMSPIDER 4741363
CH$LINK: INCHIKEY ZTIPWOFLPVWZDX-WEVVVXLNSA-N
CH$LINK: PUBCHEM CID:5904747

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$SPLASH: splash10-00kf-0906000000-e67ee78bd9e7e8a8dc08
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  150.3 0.63 0
  150.4 1.98 1
  150.5 4.89 4
  150.6 9.87 9
  150.7 17.11 17
  150.8 26.01 25
  150.9 34.69 34
  151.0 40.55 40
  151.1 41.88 41
  151.2 38.33 38
  151.3 30.23 30
  151.4 18.95 18
  151.5 7.85 7
  151.6 0.74 0
  190.3 0.75 0
  190.4 3.62 3
  190.5 9.49 9
  190.6 18.94 18
  190.7 32.86 32
  190.8 51.67 51
  190.9 72.91 72
  191.0 90.71 90
  191.1 99.46 99
  191.2 96.68 96
  191.3 82.24 82
  191.4 57.95 57
  191.5 30.0 29
  191.6 7.93 7
  191.7 0.0 0
  272.6 1.8 1
  272.7 3.15 3
  272.8 4.97 4
  272.9 6.92 6
  273.0 8.62 8
  273.1 9.83 9
  273.2 10.35 10
  273.3 9.84 9
  273.4 7.92 7
  273.5 4.87 4
  273.6 1.81 1
  314.3 0.4 0
  314.4 2.24 2
  314.5 6.05 6
  314.6 12.03 12
  314.7 21.87 21
  314.8 38.07 38
  314.9 59.86 59
  315.0 81.43 81
  315.1 96.09 95
  315.2 100.0 99
  315.3 91.07 90
  315.4 68.86 68
  315.5 38.79 38
  315.6 12.27 12
  315.7 0.06 0
//