ACCESSION: MSBNK-RIKEN_NPDepo-NGA03256
RECORD_TITLE: liquiritigenin; 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
COMMENT: Formula(Parent): C15H12O4
COMMENT: Bottle Name:Liquiritigenin
COMMENT: PRIME Parent Name:4',7-Dihydroxyflavanone
COMMENT: PRIME in-house No.:T0084, Pyrans

CH$NAME: Liquiritigenin
CH$NAME: (2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CH$NAME: liquiritigenin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₁₅H₁₂O₄
CH$EXACT_MASS: 256.2605
CH$SMILES: O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21
CH$IUPAC: InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
CH$LINK: CAS 578-86-9
CH$LINK: CHEMSPIDER 102790
CH$LINK: INCHIKEY FURUXTVZLHCCNA-AWEZNQCLSA-N
CH$LINK: COMPTOX DTXSID90206493
CH$LINK: PUBCHEM CID:114829

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$SPLASH: splash10-000i-0900000000-1170b5a2b843313f9b9f
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  80.5 1.81 1
  80.6 2.98 2
  80.7 4.04 4
  80.8 4.94 4
  80.9 5.86 5
  81.0 6.85 6
  81.1 7.53 7
  81.2 7.26 7
  81.3 5.69 5
  81.4 3.27 3
  116.8 2.3 2
  116.9 3.73 3
  117.0 5.21 5
  117.1 5.9 5
  117.2 5.41 5
  117.3 3.98 3
  117.4 2.25 2
  118.4 1.93 1
  118.5 3.49 3
  118.6 5.42 5
  118.7 8.01 8
  118.8 11.4 11
  118.9 14.96 14
  119.0 17.4 17
  119.1 17.93 17
  119.2 16.7 16
  119.3 14.13 14
  119.4 10.28 10
  119.5 5.63 5
  119.6 1.63 1
  136.2 0.59 0
  136.3 2.6 2
  136.4 8.08 8
  136.5 18.45 18
  136.6 33.91 33
  136.7 53.28 53
  136.8 73.68 73
  136.9 90.48 90
  137.0 99.6 99
  137.1 100.0 99
  137.2 92.29 92
  137.3 75.74 75
  137.4 50.71 50
  137.5 23.53 23
  137.6 4.01 4
  146.4 1.47 1
  146.5 3.67 3
  146.6 7.41 7
  146.7 12.58 12
  146.8 18.34 18
  146.9 23.13 23
  147.0 25.45 25
  147.1 25.01 24
  147.2 22.49 22
  147.3 18.16 18
  147.4 12.07 12
  147.5 5.54 5
  147.6 0.97 0
//