ACCESSION: MSBNK-RIKEN_NPDepo-NGA02946
RECORD_TITLE: 7-O-acetyldaphnoretin; 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: 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$SPLASH: splash10-0udi-0009000000-db802a06d6b480c6d03c
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  352.2 0.64 0
  352.3 2.35 2
  352.4 6.53 6
  352.5 13.67 13
  352.6 23.46 23
  352.7 36.34 36
  352.8 53.45 53
  352.9 73.55 73
  353.0 91.22 91
  353.1 100.0 99
  353.2 96.14 96
  353.3 79.11 79
  353.4 52.14 52
  353.5 23.57 23
  353.6 3.49 3
  394.2 0.51 0
  394.3 1.65 1
  394.4 4.03 4
  394.5 7.84 7
  394.6 13.77 13
  394.7 22.88 22
  394.8 35.22 35
  394.9 48.43 48
  395.0 58.41 58
  395.1 62.18 62
  395.2 59.2 59
  395.3 49.79 49
  395.4 34.77 34
  395.5 17.54 17
  395.6 4.0 3
//