ACCESSION: MSBNK-RIKEN_NPDepo-NGA02700
RECORD_TITLE: Cryptotanshinone; 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, 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$SPLASH: splash10-0udi-0090000000-8e906bba400fc93a6844
PK$NUM_PEAK: 262
PK$PEAK: m/z int. rel.int.
  180.6 2.56 2
  180.7 4.19 4
  180.8 6.28 6
  180.9 8.28 8
  181.0 9.79 9
  181.1 10.7 10
  181.2 10.8 10
  181.3 9.47 9
  181.4 6.49 6
  181.5 2.9 2
  184.8 2.74 2
  184.9 3.8 3
  185.0 4.81 4
  185.1 5.82 5
  185.2 6.65 6
  185.3 6.49 6
  185.4 4.76 4
  185.5 2.17 2
  192.7 2.57 2
  192.8 3.79 3
  192.9 5.36 5
  193.0 6.84 6
  193.1 7.68 7
  193.2 7.55 7
  193.3 6.55 6
  193.4 5.02 5
  194.8 4.3 4
  194.9 5.48 5
  195.0 6.97 6
  195.1 8.39 8
  195.2 9.01 9
  195.3 7.96 7
  195.4 5.18 5
  195.5 1.99 1
  196.6 2.64 2
  196.7 4.69 4
  196.8 7.36 7
  196.9 9.64 9
  197.0 10.84 10
  197.1 10.96 10
  197.2 10.15 10
  197.3 8.39 8
  197.4 5.87 5
  197.5 3.28 3
  207.7 2.96 2
  207.8 4.81 4
  207.9 6.85 6
  208.0 8.48 8
  208.1 9.26 9
  208.2 9.03 9
  208.3 8.08 8
  208.4 6.92 6
  208.5 6.08 6
  208.6 6.09 6
  208.7 7.4 7
  208.8 10.15 10
  208.9 14.25 14
  209.0 19.05 19
  209.1 22.83 22
  209.2 23.76 23
  209.3 21.26 21
  209.4 16.0 15
  209.5 9.33 9
  209.6 3.27 3
  220.7 2.63 2
  220.8 3.92 3
  220.9 6.39 6
  221.0 9.27 9
  221.1 10.89 10
  221.2 10.41 10
  221.3 8.5 8
  221.4 6.27 6
  221.8 3.87 3
  221.9 6.38 6
  222.0 8.8 8
  222.1 10.21 10
  222.2 10.45 10
  222.3 9.71 9
  222.4 8.09 8
  222.7 4.5 4
  222.8 6.5 6
  222.9 9.85 9
  223.0 13.29 13
  223.1 15.58 15
  223.2 16.12 16
  223.3 14.85 14
  223.4 11.7 11
  223.5 7.08 7
  223.6 2.57 2
  226.6 2.7 2
  226.7 4.33 4
  226.8 6.58 6
  226.9 8.8 8
  227.0 10.28 10
  227.1 10.63 10
  227.2 9.87 9
  227.3 8.18 8
  227.4 5.77 5
  227.5 3.14 3
  235.6 3.93 3
  235.7 5.74 5
  235.8 7.62 7
  235.9 9.21 9
  236.0 10.72 10
  236.1 12.54 12
  236.2 14.28 14
  236.3 14.57 14
  236.4 12.41 12
  236.7 7.3 7
  236.8 10.74 10
  236.9 15.08 15
  237.0 18.89 18
  237.1 21.45 21
  237.2 22.39 22
  237.3 21.27 21
  237.4 17.49 17
  237.5 11.36 11
  237.6 5.08 5
  238.7 3.96 3
  238.8 6.12 6
  238.9 8.23 8
  239.0 9.07 9
  239.1 8.65 8
  239.2 7.67 7
  239.3 6.23 6
  239.4 4.1 4
  248.6 1.98 1
  248.7 3.11 3
  248.8 4.44 4
  248.9 6.14 6
  249.0 7.91 7
  249.1 8.9 8
  249.2 8.55 8
  249.3 7.13 7
  249.4 5.26 5
  249.8 3.92 3
  249.9 6.2 6
  250.0 8.2 8
  250.1 9.24 9
  250.2 9.53 9
  250.3 9.9 9
  250.4 11.0 10
  250.5 13.21 13
  250.6 17.47 17
  250.7 25.86 25
  250.8 40.34 40
  250.9 60.16 60
  251.0 80.59 80
  251.1 95.32 95
  251.2 100.0 99
  251.3 92.54 92
  251.4 72.55 72
  251.5 44.11 44
  251.6 17.06 17
  251.7 1.72 1
  252.8 3.35 3
  252.9 4.44 4
  253.0 5.75 5
  253.1 6.64 6
  253.2 6.85 6
  253.3 7.23 7
  253.4 8.77 8
  253.5 12.05 12
  253.6 18.15 18
  253.7 28.87 28
  253.8 44.51 44
  253.9 61.75 61
  254.0 75.6 75
  254.1 83.33 83
  254.2 84.76 84
  254.3 78.6 78
  254.4 62.33 62
  254.5 37.99 37
  254.6 14.72 14
  254.7 1.66 1
  254.9 2.34 2
  255.0 4.76 4
  255.1 5.34 5
  255.2 5.06 5
  255.3 4.54 4
  255.4 3.53 3
  263.5 1.63 1
  263.6 3.01 3
  263.7 5.19 5
  263.8 7.72 7
  263.9 10.31 10
  264.0 12.8 12
  264.1 14.91 14
  264.2 16.0 15
  264.3 15.06 15
  264.4 11.45 11
  264.5 6.15 6
  264.6 1.54 1
  266.6 2.3 2
  266.7 3.5 3
  266.8 5.49 5
  266.9 8.11 8
  267.0 10.72 10
  267.1 12.64 12
  267.2 13.35 13
  267.3 12.58 12
  267.6 10.46 10
  267.7 14.53 14
  267.8 20.7 20
  267.9 27.97 27
  268.0 35.6 35
  268.1 41.93 41
  268.2 43.95 43
  268.3 39.07 39
  268.4 27.79 27
  268.5 14.39 14
  268.6 4.19 4
  268.9 1.71 1
  269.0 3.82 3
  269.1 5.35 5
  269.2 5.76 5
  269.3 4.86 4
  269.4 3.16 3
  278.3 0.64 0
  278.4 1.87 1
  278.5 4.3 4
  278.6 8.45 8
  278.7 14.87 14
  278.8 23.78 23
  278.9 34.09 34
  279.0 43.28 43
  279.1 48.9 48
  279.2 50.19 50
  279.3 46.98 46
  279.4 38.25 38
  279.5 24.37 24
  279.6 9.82 9
  279.7 0.7 0
  281.4 1.7 1
  281.5 3.23 3
  281.6 6.32 6
  281.7 12.17 12
  281.8 21.08 21
  281.9 31.66 31
  282.0 41.27 41
  282.1 47.49 47
  282.2 49.17 49
  282.3 45.78 45
  282.4 36.73 36
  282.5 23.09 23
  282.6 9.32 9
  282.7 0.77 0
  296.3 0.4 0
  296.4 2.03 2
  296.5 6.01 6
  296.6 11.96 11
  296.7 19.22 19
  296.8 28.56 28
  296.9 40.94 40
  297.0 54.61 54
  297.1 65.56 65
  297.2 70.99 70
  297.3 69.51 69
  297.4 59.08 59
  297.5 39.62 39
  297.6 17.42 17
  297.7 2.19 2
//