ACCESSION: MSBNK-RIKEN_NPDepo-NGA02948
RECORD_TITLE: 7-O-acetyldaphnoretin; 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, 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$SPLASH: splash10-0udi-0209000000-a65c2a5b2d80ce634eeb
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  178.3 0.73 0
  178.4 1.95 1
  178.5 4.26 4
  178.6 7.58 7
  178.7 11.75 11
  178.8 16.63 16
  178.9 21.69 21
  179.0 25.88 25
  179.1 28.15 28
  179.2 27.64 27
  179.3 23.43 23
  179.4 15.67 15
  179.5 6.96 6
  179.6 0.88 0
  191.7 2.72 2
  191.8 3.9 3
  191.9 5.09 5
  192.0 5.88 5
  192.1 6.01 6
  192.2 5.43 5
  192.3 4.17 4
  192.4 2.55 2
  320.7 2.58 2
  320.8 3.7 3
  320.9 4.97 4
  321.0 6.1 6
  321.1 6.47 6
  321.2 5.63 5
  321.3 3.81 3
  321.4 1.81 1
  337.5 2.03 2
  337.6 4.11 4
  337.7 7.02 7
  337.8 10.08 10
  337.9 12.33 12
  338.0 13.36 13
  338.1 13.51 13
  338.2 12.8 12
  338.3 10.46 10
  338.4 6.39 6
  338.5 2.22 2
  352.2 0.81 0
  352.3 1.95 1
  352.4 4.65 4
  352.5 10.24 10
  352.6 20.22 20
  352.7 35.45 35
  352.8 54.99 54
  352.9 75.37 75
  353.0 91.7 91
  353.1 100.0 99
  353.2 97.54 97
  353.3 82.15 82
  353.4 55.13 55
  353.5 25.02 24
  353.6 3.53 3
//