ACCESSION: MSBNK-RIKEN_NPDepo-NGA02699
RECORD_TITLE: Cryptotanshinone; 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, Organic chemicals, Polycyclic compounds, Phenanthrenes

CH$NAME: Cryptotanshinone
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₁₉H₂₀O₃
CH$EXACT_MASS: 296.3695
CH$SMILES: C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
CH$IUPAC: InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
CH$LINK: CAS 35825-57-1
CH$LINK: CHEMSPIDER 140851
CH$LINK: INCHIKEY GVKKJJOMQCNPGB-JTQLQIEISA-N
CH$LINK: PUBCHEM CID:160254

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$SPLASH: splash10-0002-0090000000-5cd98db43ca4b25884b7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  250.6 1.71 1
  250.7 2.97 2
  250.8 4.91 4
  250.9 7.29 7
  251.0 9.42 9
  251.1 10.65 10
  251.2 10.79 10
  251.3 9.97 9
  251.4 8.12 8
  251.5 5.3 5
  251.6 2.28 2
  278.7 2.34 2
  278.8 3.89 3
  278.9 5.99 5
  279.0 7.98 7
  279.1 9.14 9
  279.2 9.44 9
  279.3 9.06 9
  279.4 7.69 7
  279.5 5.08 5
  279.6 2.06 2
  296.3 0.51 0
  296.4 1.98 1
  296.5 5.47 5
  296.6 11.73 11
  296.7 21.85 21
  296.8 37.31 37
  296.9 57.76 57
  297.0 78.74 78
  297.1 93.99 93
  297.2 100.0 99
  297.3 95.91 95
  297.4 80.43 80
  297.5 54.16 54
  297.6 24.74 24
  297.7 3.58 3
//