ACCESSION: MSBNK-RIKEN_NPDepo-NGA03255
RECORD_TITLE: liquiritigenin; 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: 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$SPLASH: splash10-000i-0940000000-f317555d0c91fb3f8b4e
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  118.7 2.32 2
  118.8 3.69 3
  118.9 5.19 5
  119.0 6.3 6
  119.1 6.57 6
  119.2 5.87 5
  119.3 4.45 4
  119.4 2.73 2
  136.2 1.01 1
  136.3 2.31 2
  136.4 6.98 6
  136.5 16.51 16
  136.6 31.22 31
  136.7 50.47 50
  136.8 71.69 71
  136.9 89.61 89
  137.0 99.26 99
  137.1 100.0 99
  137.2 93.37 93
  137.3 78.44 78
  137.4 54.24 54
  137.5 26.41 26
  137.6 5.33 5
  137.7 0.0 0
  146.3 1.41 1
  146.4 3.1 3
  146.5 6.8 6
  146.6 13.03 13
  146.7 21.56 21
  146.8 31.5 31
  146.9 41.22 41
  147.0 48.35 48
  147.1 50.73 50
  147.2 47.72 47
  147.3 39.84 39
  147.4 28.07 28
  147.5 14.74 14
  147.6 3.96 3
  210.5 1.82 1
  210.6 3.04 3
  210.7 4.76 4
  210.8 7.11 7
  210.9 9.64 9
  211.0 11.44 11
  211.1 12.09 12
  211.2 11.75 11
  211.3 10.29 10
  211.4 7.33 7
  211.5 3.51 3
  238.6 2.27 2
  238.7 3.51 3
  238.8 5.26 5
  238.9 7.57 7
  239.0 9.83 9
  239.1 10.83 10
  239.2 9.69 9
  239.3 6.7 6
  239.4 3.24 3
  256.3 1.1 1
  256.4 3.01 3
  256.5 5.93 5
  256.6 10.79 10
  256.7 19.06 19
  256.8 30.46 30
  256.9 41.8 41
  257.0 49.74 49
  257.1 53.76 53
  257.2 54.46 54
  257.3 49.95 49
  257.4 37.67 37
  257.5 20.11 20
  257.6 4.91 4
  257.7 0.0 0
//