ACCESSION: MSBNK-RIKEN_NPDepo-NGA02038
RECORD_TITLE: Isoimperatorin; 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$NAME: Isoimperatorin
CH$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$SPLASH: splash10-0udi-1090000000-521c3f110a74849dc366
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  68.5 2.02 2
  68.6 3.12 3
  68.7 4.79 4
  68.8 7.32 7
  68.9 10.32 10
  69.0 12.78 12
  69.1 13.9 13
  69.2 13.46 13
  69.3 11.49 11
  69.4 8.17 8
  69.5 4.3 4
  69.6 1.17 1
  146.7 2.76 2
  146.8 3.99 3
  146.9 5.21 5
  147.0 5.95 5
  147.1 6.02 6
  147.2 5.65 5
  147.3 4.9 4
  147.4 3.58 3
  147.5 1.85 1
  202.2 0.91 0
  202.3 2.12 2
  202.4 5.74 5
  202.5 13.2 13
  202.6 25.36 25
  202.7 41.94 41
  202.8 61.19 61
  202.9 79.83 79
  203.0 93.9 93
  203.1 100.0 99
  203.2 95.21 95
  203.3 77.71 77
  203.4 50.19 50
  203.5 21.8 21
  203.6 2.76 2
//