ACCESSION: MSBNK-RIKEN_NPDepo-NGA02697
RECORD_TITLE: Cryptotanshinone; 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, 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$SPLASH: splash10-0002-0090000000-93093b4fab90b2f9c7c2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  296.3 0.24 0
  296.4 1.61 1
  296.5 5.51 5
  296.6 12.81 12
  296.7 24.41 24
  296.8 41.1 41
  296.9 61.63 61
  297.0 81.38 81
  297.1 94.97 94
  297.2 100.0 99
  297.3 96.05 95
  297.4 81.35 81
  297.5 55.68 55
  297.6 26.16 26
  297.7 4.41 4
//