ACCESSION: MSBNK-RIKEN_NPDepo-NGA02698
RECORD_TITLE: Cryptotanshinone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0090000000-8bca80a29502ce63915f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  296.3 0.66 0
  296.4 2.66 2
  296.5 6.68 6
  296.6 12.85 12
  296.7 22.64 22
  296.8 38.75 38
  296.9 60.86 60
  297.0 82.69 82
  297.1 96.51 96
  297.2 100.0 99
  297.3 94.63 94
  297.4 79.69 79
  297.5 54.4 54
  297.6 25.27 25
  297.7 3.86 3
//