ACCESSION: MSBNK-RIKEN_NPDepo-NGA02040
RECORD_TITLE: Isoimperatorin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0090000000-7384d74e05339ed4fc3d
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  68.6 2.14 2
  68.7 3.56 3
  68.8 5.38 5
  68.9 7.39 7
  69.0 9.18 9
  69.1 10.23 10
  69.2 10.09 10
  69.3 8.63 8
  69.4 6.07 6
  69.5 3.12 3
  202.2 0.4 0
  202.3 2.14 2
  202.4 6.47 6
  202.5 14.1 14
  202.6 25.94 25
  202.7 42.72 42
  202.8 63.0 62
  202.9 82.26 82
  203.0 95.48 95
  203.1 100.0 99
  203.2 94.54 94
  203.3 77.78 77
  203.4 51.43 51
  203.5 23.46 23
  203.6 4.14 4
  270.6 1.59 1
  270.7 2.68 2
  270.8 4.11 4
  270.9 5.92 5
  271.0 7.91 7
  271.1 9.52 9
  271.2 10.06 10
  271.3 9.07 9
  271.4 6.56 6
  271.5 3.34 3
//