ACCESSION: MSBNK-RIKEN_NPDepo-NGA02298
RECORD_TITLE: 2'-Hydroxy-2,4,4'-trimethoxychalcone; 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: 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$SPLASH: splash10-0006-0901000000-3af56fead129d7fb83bd
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  150.3 1.09 1
  150.4 3.7 3
  150.5 8.97 8
  150.6 17.43 17
  150.7 29.16 29
  150.8 43.15 43
  150.9 56.43 56
  151.0 65.19 65
  151.1 67.19 67
  151.2 62.35 62
  151.3 51.2 51
  151.4 34.96 34
  151.5 17.46 17
  151.6 4.28 4
  175.7 2.13 2
  175.8 3.28 3
  175.9 4.71 4
  176.0 5.95 5
  176.1 6.45 6
  176.2 5.93 5
  176.3 4.59 4
  176.4 2.91 2
  190.3 0.35 0
  190.4 2.75 2
  190.5 8.8 8
  190.6 19.68 19
  190.7 35.68 35
  190.8 55.71 55
  190.9 76.42 76
  191.0 92.61 92
  191.1 100.0 99
  191.2 97.28 97
  191.3 84.42 84
  191.4 61.87 61
  191.5 34.01 33
  191.6 10.21 10
  191.7 0.0 0
  272.6 1.4 1
  272.7 2.63 2
  272.8 4.36 4
  272.9 6.31 6
  273.0 8.03 8
  273.1 9.16 9
  273.2 9.45 9
  273.3 8.65 8
  273.4 6.61 6
  273.5 3.75 3
  314.5 1.47 1
  314.6 2.9 2
  314.7 5.38 5
  314.8 9.29 9
  314.9 14.1 14
  315.0 18.51 18
  315.1 21.32 21
  315.2 21.91 21
  315.3 19.77 19
  315.4 14.72 14
  315.5 8.08 8
  315.6 2.41 2
//