ACCESSION: MSBNK-RIKEN_NPDepo-NGA01410
RECORD_TITLE: Peucedanin; 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$NAME: Peucedanin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₅H₁₄O₄
CH$EXACT_MASS: 258.2764
CH$SMILES: COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12
CH$IUPAC: InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3
CH$LINK: CAS 133-26-6
CH$LINK: CHEMSPIDER 8297
CH$LINK: INCHIKEY YQBNJPACAUPNLV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10157897
CH$LINK: PUBCHEM CID:8616

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$SPLASH: splash10-0a4i-0090000000-691e0c15ba3f8109385a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  228.6 2.49 2
  228.7 4.2 4
  228.8 6.72 6
  228.9 9.56 9
  229.0 11.77 11
  229.1 12.59 12
  229.2 11.76 11
  229.3 9.42 9
  229.4 6.04 6
  229.5 2.65 2
  258.3 1.1 1
  258.4 3.29 3
  258.5 7.34 7
  258.6 13.94 13
  258.7 25.3 25
  258.8 43.47 43
  258.9 66.31 66
  259.0 86.92 86
  259.1 98.85 98
  259.2 100.0 99
  259.3 90.29 90
  259.4 69.48 69
  259.5 40.97 40
  259.6 14.42 14
  259.7 0.1 0
//