ACCESSION: MSBNK-RIKEN_NPDepo-NGA00739
RECORD_TITLE: Andrographolide; 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
COMMENT: SubCategory_DNP: Diterpenoids, Andrographolide diterpenoids

CH$NAME: Andrographolide
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₀H₃₀O₅
CH$EXACT_MASS: 350.4591
CH$SMILES: C=C1CCC2C(C)(CO)C(O)CC[C@]2(C)C1C/C=C1/C(=O)OCC1O
CH$IUPAC: InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14?,15?,16?,17?,19-,20?/m1/s1
CH$LINK: CAS 5508-58-7
CH$LINK: CHEMSPIDER 304590 16735664
CH$LINK: INCHIKEY BOJKULTULYSRAS-JBOCACNOSA-N
CH$LINK: PUBCHEM CID:24957530

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$SPLASH: splash10-0udi-0449000000-fc719ad30dae9ed01cc8
PK$NUM_PEAK: 614
PK$PEAK: m/z int. rel.int.
  104.6 1.1 1
  104.7 2.78 2
  104.8 4.48 4
  104.9 4.84 4
  105.0 3.61 3
  120.6 1.38 1
  120.7 2.81 2
  120.8 4.14 4
  120.9 4.38 4
  121.0 3.67 3
  121.1 3.01 3
  121.2 2.76 2
  121.3 2.34 2
  121.4 1.49 1
  121.5 0.68 0
  121.6 0.38 0
  121.7 0.45 0
  121.8 0.55 0
  121.9 0.59 0
  122.0 0.59 0
  122.1 0.6 0
  122.2 0.59 0
  122.3 0.57 0
  122.4 0.56 0
  122.5 0.58 0
  122.6 0.65 0
  122.7 0.75 0
  122.8 0.85 0
  122.9 0.94 0
  123.0 1.07 1
  123.1 1.22 1
  123.2 1.25 1
  123.3 1.09 1
  123.4 0.84 0
  123.5 0.66 0
  123.6 0.58 0
  123.7 0.55 0
  123.8 0.56 0
  123.9 0.58 0
  124.0 0.58 0
  124.1 0.57 0
  124.2 0.56 0
  124.3 0.56 0
  124.4 0.57 0
  124.5 0.6 0
  124.6 0.64 0
  124.7 0.66 0
  124.8 0.63 0
  124.9 0.59 0
  125.0 0.63 0
  125.1 0.71 0
  125.2 0.74 0
  125.3 0.69 0
  125.4 0.61 0
  125.5 0.57 0
  125.6 0.55 0
  125.7 0.55 0
  125.8 0.56 0
  125.9 0.58 0
  126.0 0.6 0
  126.1 0.59 0
  126.2 0.58 0
  126.3 0.58 0
  126.4 0.6 0
  126.5 0.6 0
  126.6 0.59 0
  126.7 0.58 0
  126.8 0.58 0
  126.9 0.59 0
  127.0 0.58 0
  127.1 0.57 0
  127.2 0.58 0
  127.3 0.59 0
  127.4 0.59 0
  127.5 0.58 0
  127.6 0.58 0
  127.7 0.58 0
  127.8 0.59 0
  127.9 0.58 0
  128.0 0.58 0
  128.1 0.58 0
  128.2 0.59 0
  128.3 0.59 0
  128.4 0.58 0
  128.5 0.58 0
  128.6 0.57 0
  128.7 0.57 0
  128.8 0.59 0
  128.9 0.63 0
  129.0 0.67 0
  129.1 0.7 0
  129.2 0.71 0
  129.3 0.71 0
  129.4 0.68 0
  129.5 0.62 0
  129.6 0.58 0
  129.7 0.56 0
  129.8 0.57 0
  129.9 0.58 0
  130.0 0.57 0
  130.1 0.56 0
  130.2 0.57 0
  130.3 0.58 0
  130.4 0.56 0
  130.5 0.5 0
  130.6 0.39 0
  130.7 0.37 0
  130.8 0.78 0
  130.9 1.83 1
  131.0 3.01 3
  131.1 3.32 3
  131.2 2.46 2
  131.3 1.22 1
  131.4 0.49 0
  131.5 0.39 0
  131.6 0.5 0
  131.7 0.57 0
  131.8 0.59 0
  131.9 0.6 0
  132.0 0.6 0
  132.1 0.59 0
  132.2 0.55 0
  132.3 0.51 0
  132.4 0.48 0
  132.5 0.5 0
  132.6 0.77 0
  132.7 1.5 1
  132.8 2.61 2
  132.9 3.56 3
  133.0 3.94 3
  133.1 3.94 3
  133.2 3.99 3
  133.3 4.0 3
  133.4 3.6 3
  133.5 2.73 2
  133.6 1.75 1
  133.7 0.99 0
  133.8 0.57 0
  133.9 0.45 0
  134.0 0.5 0
  134.1 0.55 0
  134.2 0.56 0
  134.3 0.57 0
  134.4 0.6 0
  134.5 0.63 0
  134.6 0.67 0
  134.7 0.71 0
  134.8 0.73 0
  134.9 0.71 0
  135.0 0.66 0
  135.1 0.62 0
  135.2 0.63 0
  135.3 0.65 0
  135.4 0.64 0
  135.5 0.61 0
  135.6 0.58 0
  135.7 0.57 0
  135.8 0.58 0
  135.9 0.58 0
  136.0 0.58 0
  136.1 0.59 0
  136.2 0.63 0
  136.3 0.7 0
  136.4 0.76 0
  136.5 0.76 0
  136.6 0.7 0
  136.7 0.65 0
  136.8 0.67 0
  136.9 0.75 0
  137.0 0.82 0
  137.1 0.81 0
  137.2 0.74 0
  137.3 0.66 0
  137.4 0.61 0
  137.5 0.59 0
  137.6 0.58 0
  137.7 0.57 0
  137.8 0.57 0
  137.9 0.57 0
  138.0 0.58 0
  138.1 0.58 0
  138.2 0.57 0
  138.3 0.58 0
  138.4 0.58 0
  138.5 0.57 0
  138.6 0.56 0
  138.7 0.56 0
  138.8 0.59 0
  138.9 0.6 0
  139.0 0.6 0
  139.1 0.6 0
  139.2 0.6 0
  139.3 0.61 0
  139.4 0.6 0
  139.5 0.58 0
  139.6 0.57 0
  139.7 0.58 0
  139.8 0.57 0
  139.9 0.57 0
  140.0 0.56 0
  140.1 0.57 0
  140.2 0.57 0
  140.3 0.57 0
  140.4 0.59 0
  140.5 0.6 0
  140.6 0.59 0
  140.7 0.56 0
  140.8 0.55 0
  140.9 0.58 0
  141.0 0.65 0
  141.1 0.72 0
  141.2 0.76 0
  141.3 0.73 0
  141.4 0.66 0
  141.5 0.58 0
  141.6 0.53 0
  141.7 0.54 0
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  141.9 0.59 0
  142.0 0.6 0
  142.1 0.61 0
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  142.3 0.6 0
  142.4 0.58 0
  142.5 0.58 0
  142.6 0.6 0
  142.7 0.6 0
  142.8 0.55 0
  142.9 0.5 0
  143.0 0.55 0
  143.1 0.82 0
  143.2 1.3 1
  143.3 1.7 1
  143.4 1.69 1
  143.5 1.25 1
  143.6 0.74 0
  143.7 0.49 0
  143.8 0.5 0
  143.9 0.57 0
  144.0 0.59 0
  144.1 0.57 0
  144.2 0.56 0
  144.3 0.57 0
  144.4 0.54 0
  144.5 0.49 0
  144.6 0.63 0
  144.7 1.17 1
  144.8 2.0 1
  144.9 2.76 2
  145.0 3.3 3
  145.1 3.7 3
  145.2 3.9 3
  145.3 3.54 3
  158.9 1.49 1
  159.0 3.07 3
  159.1 4.35 4
  159.2 4.39 4
  159.3 3.27 3
  174.8 2.24 2
  174.9 3.52 3
  175.0 4.62 4
  175.1 5.13 5
  175.2 4.95 4
  175.3 4.11 4
  175.4 2.86 2
  186.6 1.14 1
  186.7 3.43 3
  186.8 6.3 6
  186.9 8.0 7
  187.0 7.68 7
  187.1 6.01 6
  187.2 4.11 4
  187.3 2.58 2
  204.7 0.77 0
  204.8 2.05 2
  204.9 4.15 4
  205.0 5.63 5
  205.1 5.09 5
  254.7 1.28 1
  254.8 2.58 2
  254.9 3.68 3
  255.0 3.83 3
  255.1 3.1 3
  255.2 2.13 2
  255.3 1.35 1
  255.4 0.82 0
  255.5 0.54 0
  255.6 0.49 0
  255.7 0.54 0
  255.8 0.58 0
  255.9 0.58 0
  256.0 0.57 0
  256.1 0.55 0
  256.2 0.54 0
  256.3 0.53 0
  256.4 0.58 0
  256.5 0.78 0
  256.6 1.1 1
  256.7 1.3 1
  256.8 1.26 1
  256.9 1.17 1
  257.0 1.26 1
  257.1 1.44 1
  257.2 1.38 1
  257.3 1.04 1
  257.4 0.68 0
  257.5 0.52 0
  257.6 0.52 0
  257.7 0.57 0
  257.8 0.61 0
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  258.0 0.58 0
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  258.2 0.6 0
  258.3 0.65 0
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  259.2 0.7 0
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  262.3 0.57 0
  262.4 0.57 0
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  262.6 0.58 0
  262.7 0.58 0
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  263.0 0.59 0
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  263.2 0.58 0
  263.3 0.56 0
  263.4 0.55 0
  263.5 0.54 0
  263.6 0.54 0
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  264.3 0.58 0
  264.4 0.57 0
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  266.0 0.58 0
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  267.3 0.6 0
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  267.5 0.56 0
  267.6 0.57 0
  267.7 0.59 0
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  268.0 0.54 0
  268.1 0.5 0
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  268.3 0.77 0
  268.4 1.15 1
  268.5 1.38 1
  268.6 1.29 1
  268.7 0.96 0
  268.8 0.69 0
  268.9 0.6 0
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  270.8 0.66 0
  270.9 0.85 0
  271.0 1.1 1
  271.1 1.19 1
  271.2 1.03 1
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  272.9 0.55 0
  273.0 0.67 0
  273.1 0.88 0
  273.2 1.04 1
  273.3 1.05 1
  273.4 0.93 0
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  273.7 0.56 0
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  274.5 0.51 0
  274.6 0.51 0
  274.7 0.6 0
  274.8 0.74 0
  274.9 0.97 0
  275.0 1.38 1
  275.1 1.95 1
  275.2 2.34 2
  275.3 2.32 2
  275.4 1.94 1
  275.5 1.43 1
  275.6 0.94 0
  275.7 0.6 0
  275.8 0.48 0
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  279.0 0.65 0
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  284.7 2.93 2
  284.8 4.27 4
  284.9 4.59 4
  285.0 4.3 4
  285.1 4.19 4
  285.2 4.27 4
  285.3 3.92 3
  285.4 2.86 2
  296.9 2.51 2
  297.0 3.97 3
  297.1 5.66 5
  297.2 6.6 6
  297.3 6.29 6
  297.4 4.91 4
  297.5 2.96 2
  314.7 0.86 0
  314.8 2.21 2
  314.9 3.81 3
  315.0 4.48 4
  315.1 3.74 3
  350.3 1.34 1
  350.4 3.61 3
  350.5 7.53 7
  350.6 11.38 11
  350.7 15.72 15
  350.8 24.51 24
  350.9 39.51 39
  351.0 57.66 57
  351.1 75.11 75
  351.2 90.45 90
  351.3 100.0 99
  351.4 94.81 94
  351.5 69.9 69
  351.6 34.59 34
  351.7 6.59 6
  351.8 0.0 0
//