ACCESSION: MSBNK-RIKEN_NPDepo-NGA01411
RECORD_TITLE: Peucedanin; 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, 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$SPLASH: splash10-0a4i-0090000000-dc715cebcbb28e248991
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  228.2 0.51 0
  228.3 2.03 2
  228.4 4.7 4
  228.5 8.78 8
  228.6 15.13 15
  228.7 24.72 24
  228.8 37.15 37
  228.9 49.71 49
  229.0 58.69 58
  229.1 61.99 61
  229.2 59.2 59
  229.3 49.86 49
  229.4 34.36 34
  229.5 16.76 16
  229.6 3.5 3
  243.6 2.35 2
  243.7 3.94 3
  243.8 6.05 6
  243.9 8.32 8
  244.0 10.28 10
  244.1 11.41 11
  244.2 11.16 11
  244.3 9.26 9
  244.4 6.09 6
  244.5 2.78 2
  258.2 0.7 0
  258.3 2.23 2
  258.4 5.17 5
  258.5 10.03 10
  258.6 18.05 18
  258.7 30.91 30
  258.8 49.21 49
  258.9 70.42 70
  259.0 89.08 88
  259.1 99.87 99
  259.2 100.0 99
  259.3 88.26 88
  259.4 64.92 64
  259.5 35.39 35
  259.6 10.27 10
  259.7 0.0 0
//