ACCESSION: MSBNK-RIKEN_NPDepo-NGA02037
RECORD_TITLE: Isoimperatorin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0udj-0950000000-807e599ce58f4b413638
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  68.5 1.74 1
  68.6 3.5 3
  68.7 5.99 5
  68.8 9.18 9
  68.9 12.64 12
  69.0 15.24 15
  69.1 15.99 15
  69.2 14.89 14
  69.3 12.33 12
  69.4 8.5 8
  69.5 4.09 4
  130.4 1.58 1
  130.5 3.48 3
  130.6 6.0 5
  130.7 9.09 9
  130.8 12.74 12
  130.9 16.2 16
  131.0 18.29 18
  131.1 18.57 18
  131.2 17.58 17
  131.3 15.43 15
  131.4 11.52 11
  131.5 6.26 6
  131.6 1.69 1
  146.2 0.32 0
  146.3 1.43 1
  146.4 5.28 5
  146.5 13.3 13
  146.6 25.96 25
  146.7 42.23 42
  146.8 59.87 59
  146.9 75.82 75
  147.0 86.41 86
  147.1 87.85 87
  147.2 77.73 77
  147.3 57.2 57
  147.4 32.29 32
  147.5 11.48 11
  147.6 1.82 1
  156.6 2.09 2
  156.7 3.69 3
  156.8 6.06 6
  156.9 8.43 8
  157.0 9.64 9
  157.1 9.33 9
  157.2 8.1 8
  157.3 6.38 6
  157.4 4.15 4
  157.5 1.8 1
  158.5 1.58 1
  158.6 2.71 2
  158.7 4.23 4
  158.8 6.08 6
  158.9 7.77 7
  159.0 8.56 8
  159.1 8.21 8
  159.2 7.12 7
  159.3 5.66 5
  159.4 3.86 3
  159.5 1.91 1
  174.4 2.38 2
  174.5 4.17 4
  174.6 6.95 6
  174.7 11.31 11
  174.8 17.64 17
  174.9 24.51 24
  175.0 28.98 28
  175.1 29.36 29
  175.2 26.42 26
  175.3 21.46 21
  175.4 14.82 14
  175.5 7.43 7
  175.6 1.64 1
  184.6 2.01 2
  184.7 3.28 3
  184.8 4.37 4
  184.9 4.98 4
  185.0 5.25 5
  185.1 5.41 5
  185.2 5.26 5
  185.3 4.33 4
  185.4 2.63 2
  202.2 1.51 1
  202.3 2.98 2
  202.4 7.01 7
  202.5 14.21 14
  202.6 24.78 24
  202.7 39.39 39
  202.8 58.28 58
  202.9 78.58 78
  203.0 94.25 94
  203.1 100.0 99
  203.2 93.78 93
  203.3 75.73 75
  203.4 48.82 48
  203.5 21.11 21
  203.6 2.38 2
//