ACCESSION: MSBNK-RIKEN_NPDepo-NGA02039
RECORD_TITLE: Isoimperatorin; 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$NAME: Isoimperatorin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₆H₁₄O₄
CH$EXACT_MASS: 270.2876
CH$SMILES: CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
CH$IUPAC: InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
CH$LINK: CAS 482-45-1
CH$LINK: CHEMSPIDER 61393
CH$LINK: INCHIKEY IGWDEVSBEKYORK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60197460
CH$LINK: PUBCHEM CID:68081

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$SPLASH: splash10-0udi-1090000000-d0a71ed663594a4277bd
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  68.6 2.57 2
  68.7 4.1 4
  68.8 6.37 6
  68.9 9.18 9
  69.0 11.78 11
  69.1 13.25 13
  69.2 13.15 13
  69.3 11.51 11
  69.4 8.57 8
  69.5 4.89 4
  69.6 1.61 1
  202.2 0.41 0
  202.3 2.4 2
  202.4 6.73 6
  202.5 13.45 13
  202.6 23.4 23
  202.7 38.74 38
  202.8 59.73 59
  202.9 81.4 81
  203.0 96.17 96
  203.1 100.0 99
  203.2 93.51 93
  203.3 78.0 77
  203.4 54.62 54
  203.5 28.19 28
  203.6 7.26 7
  203.7 0.0 0
//