ACCESSION: MSBNK-RIKEN_NPDepo-NGA02945
RECORD_TITLE: 7-O-acetyldaphnoretin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: 7-O-acetyldaphnoretin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₁H₁₄O₈
CH$EXACT_MASS: 394.3409
CH$SMILES: COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O
CH$IUPAC: InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3
CH$LINK: CAS 17064-09-4
CH$LINK: INCHIKEY JGZOXTSCOZGQNQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1269245

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$SPLASH: splash10-0002-0009000000-75a70497086b6f37acc7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  352.4 1.88 1
  352.5 3.54 3
  352.6 6.52 6
  352.7 11.67 11
  352.8 18.59 18
  352.9 25.35 25
  353.0 30.28 30
  353.1 33.26 33
  353.2 34.3 34
  353.3 31.75 31
  353.4 23.89 23
  353.5 12.61 12
  353.6 2.98 2
  394.2 1.11 1
  394.3 2.65 2
  394.4 5.71 5
  394.5 11.32 11
  394.6 20.71 20
  394.7 34.87 34
  394.8 53.61 53
  394.9 74.26 74
  395.0 91.56 91
  395.1 100.0 99
  395.2 95.83 95
  395.3 77.99 77
  395.4 50.09 50
  395.5 21.5 21
  395.6 2.59 2
//