ACCESSION: MSBNK-RIKEN_NPDepo-NGA00737
RECORD_TITLE: Andrographolide; 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
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$SPLASH: splash10-0002-2900000000-8d13a663593b9e714770
PK$NUM_PEAK: 533
PK$PEAK: m/z int. rel.int.
  54.7 4.52 4
  54.8 5.33 5
  54.9 7.79 7
  55.0 12.26 12
  55.1 16.27 16
  55.2 16.38 16
  55.3 12.15 12
  55.4 6.74 6
  76.6 3.51 3
  76.7 5.27 5
  76.8 7.08 7
  76.9 7.36 7
  77.0 5.9 5
  78.4 3.31 3
  78.5 5.64 5
  78.6 10.8 10
  78.7 18.74 18
  78.8 26.64 26
  78.9 30.84 30
  79.0 30.97 30
  79.1 29.31 29
  79.2 26.08 26
  79.3 19.46 19
  79.4 10.62 10
  79.5 4.01 4
  80.3 1.66 1
  80.4 2.35 2
  80.5 10.23 10
  80.6 24.64 24
  80.7 36.52 36
  80.8 37.7 37
  80.9 31.37 31
  81.0 26.97 26
  81.1 26.89 26
  81.2 25.29 25
  81.3 18.66 18
  81.4 10.46 10
  81.5 5.13 5
  82.5 2.75 2
  82.6 4.28 4
  82.7 8.39 8
  82.8 14.04 14
  82.9 19.08 19
  83.0 21.28 21
  83.1 19.23 19
  83.2 13.66 13
  83.3 7.53 7
  90.4 3.19 3
  90.5 5.52 5
  90.6 10.37 10
  90.7 15.7 15
  90.8 17.95 17
  90.9 16.84 16
  91.0 16.02 16
  91.1 17.18 17
  91.2 17.31 17
  91.3 13.86 13
  91.4 8.78 8
  91.5 5.32 5
  92.2 5.27 5
  92.3 6.99 6
  92.4 8.82 8
  92.5 9.06 9
  92.6 8.36 8
  92.7 10.8 10
  92.8 19.78 19
  92.9 31.3 31
  93.0 38.46 38
  93.1 36.13 36
  93.2 27.03 27
  93.3 17.35 17
  93.4 10.55 10
  93.5 6.36 6
  94.4 3.38 3
  94.5 4.94 4
  94.6 9.28 9
  94.7 16.71 16
  94.8 24.52 24
  94.9 29.57 29
  95.0 32.64 32
  95.1 36.37 36
  95.2 38.63 38
  95.3 33.63 33
  95.4 20.99 20
  95.5 8.17 8
  96.5 2.45 2
  96.6 5.73 5
  96.7 12.72 12
  96.8 20.62 20
  96.9 25.24 25
  97.0 24.63 24
  97.1 19.72 19
  97.2 12.77 12
  97.3 6.49 6
  99.0 3.62 3
  99.1 5.32 5
  99.2 7.6 7
  99.3 8.86 8
  99.4 7.92 7
  99.5 5.55 5
  104.2 3.6 3
  104.3 6.06 6
  104.4 9.6 9
  104.5 11.66 11
  104.6 10.71 10
  104.7 9.24 9
  104.8 12.35 12
  104.9 23.4 23
  105.0 41.49 41
  105.1 61.15 61
  105.2 72.74 72
  105.3 67.14 67
  105.4 45.0 44
  105.5 19.01 18
  105.6 2.85 2
  106.4 5.01 5
  106.5 6.98 6
  106.6 11.74 11
  106.7 21.84 21
  106.8 36.36 36
  106.9 48.14 48
  107.0 48.58 48
  107.1 36.6 36
  107.2 20.65 20
  107.3 10.16 10
  107.4 7.06 7
  107.5 6.3 6
  108.6 2.74 2
  108.7 6.5 6
  108.8 15.0 14
  108.9 25.37 25
  109.0 31.16 31
  109.1 28.46 28
  109.2 19.97 19
  109.3 11.64 11
  109.4 6.69 6
  110.6 3.29 3
  110.7 4.57 4
  110.8 8.98 8
  110.9 15.22 15
  111.0 19.8 19
  111.1 21.03 21
  111.2 19.78 19
  111.3 16.79 16
  111.4 12.03 12
  111.5 6.79 6
  116.7 6.36 6
  116.8 6.98 6
  116.9 7.86 7
  117.0 11.31 11
  117.1 16.94 16
  117.2 20.38 20
  117.3 17.93 17
  117.4 11.09 11
  117.5 4.87 4
  118.5 2.87 2
  118.6 4.04 4
  118.7 20.29 20
  118.8 48.62 48
  118.9 71.8 71
  119.0 74.71 74
  119.1 61.58 61
  119.2 48.79 48
  119.3 43.94 43
  119.4 40.03 39
  119.5 29.38 29
  119.6 14.6 14
  119.7 3.81 3
  120.4 6.47 6
  120.5 7.3 7
  120.6 8.15 8
  120.7 9.64 9
  120.8 13.84 13
  120.9 23.19 23
  121.0 35.68 35
  121.1 43.87 43
  121.2 42.65 42
  121.3 35.02 34
  121.4 26.64 26
  121.5 18.82 18
  121.6 10.77 10
  121.7 4.27 4
  122.6 3.83 3
  122.7 5.68 5
  122.8 7.7 7
  122.9 8.57 8
  123.0 8.61 8
  123.1 8.83 8
  123.2 9.17 9
  123.3 8.72 8
  123.4 7.19 7
  123.5 5.19 5
  130.4 6.16 6
  130.5 7.33 7
  130.6 8.16 8
  130.7 10.3 10
  130.8 16.21 16
  130.9 26.76 26
  131.0 39.39 39
  131.1 47.37 47
  131.2 43.71 43
  131.3 28.84 28
  131.4 12.12 12
  131.5 2.6 2
  132.3 4.35 4
  132.4 7.52 7
  132.5 12.93 12
  132.6 17.11 17
  132.7 15.83 15
  132.8 11.06 11
  132.9 11.54 11
  133.0 22.18 22
  133.1 36.43 36
  133.2 43.61 43
  133.3 39.97 39
  133.4 29.19 29
  133.5 16.53 16
  133.6 6.45 6
  134.7 4.27 4
  134.8 7.35 7
  134.9 13.39 13
  135.0 21.61 21
  135.1 28.57 28
  135.2 29.76 29
  135.3 23.65 23
  135.4 13.78 13
  135.5 5.72 5
  142.1 4.09 4
  142.2 5.9 5
  142.3 9.44 9
  142.4 12.68 12
  142.5 12.31 12
  142.8 4.03 4
  142.9 13.43 13
  143.0 26.66 26
  143.1 33.7 33
  143.2 28.6 28
  143.3 15.98 15
  143.4 5.44 5
  144.1 1.51 1
  144.2 5.9 5
  144.3 16.38 16
  144.4 26.99 26
  144.5 29.4 29
  144.6 24.8 24
  144.7 24.27 24
  144.8 35.56 35
  144.9 56.87 56
  145.0 81.44 81
  145.1 98.81 98
  145.2 95.8 95
  145.3 68.96 68
  145.4 33.26 33
  145.5 8.44 8
  145.6 1.45 1
  146.2 2.4 2
  146.3 4.87 4
  146.4 10.57 10
  146.5 16.37 16
  146.6 17.63 17
  146.7 15.01 14
  146.8 15.33 15
  146.9 23.02 22
  147.0 34.39 34
  147.1 42.11 42
  147.2 41.71 41
  147.3 33.16 33
  147.4 20.19 20
  147.5 8.74 8
  147.6 2.84 2
  148.7 4.07 4
  148.8 6.66 6
  148.9 9.59 9
  149.0 11.52 11
  149.1 12.48 12
  149.2 13.24 13
  149.3 13.42 13
  149.4 11.68 11
  149.5 8.12 8
  149.6 4.71 4
  150.6 1.68 1
  150.7 3.26 3
  150.8 9.3 9
  150.9 18.92 18
  151.0 26.49 26
  151.1 27.29 27
  151.2 22.94 22
  151.3 18.15 18
  151.4 14.25 14
  151.5 9.74 9
  151.6 5.1 5
  154.6 1.79 1
  154.7 5.25 5
  154.8 13.82 13
  154.9 23.88 23
  155.0 28.22 28
  155.1 23.3 23
  155.2 13.27 13
  155.3 5.14 5
  156.6 3.02 3
  156.7 4.44 4
  156.8 9.69 9
  156.9 20.94 20
  157.0 36.11 36
  157.1 47.55 47
  157.2 48.46 48
  157.3 40.29 40
  157.4 29.39 29
  157.5 19.94 19
  157.6 13.04 13
  157.7 9.06 9
  157.8 7.13 7
  157.9 5.47 5
  158.3 3.31 3
  158.4 5.28 5
  158.5 9.12 9
  158.6 12.93 12
  158.7 15.03 15
  158.8 17.04 17
  158.9 21.41 21
  159.0 27.14 27
  159.1 30.72 30
  159.2 30.07 30
  159.3 25.3 25
  159.4 17.56 17
  159.5 9.27 9
  159.6 3.59 3
  160.7 1.49 1
  160.8 5.33 5
  160.9 16.43 16
  161.0 29.93 29
  161.1 35.13 35
  161.2 27.24 27
  161.3 13.35 13
  161.4 3.71 3
  163.0 4.22 4
  163.1 6.58 6
  163.2 9.87 9
  163.3 11.95 11
  163.4 11.11 11
  163.5 7.91 7
  163.6 4.62 4
  166.5 3.33 3
  166.6 5.67 5
  166.7 9.18 9
  166.8 11.46 11
  166.9 11.18 11
  167.0 10.12 10
  167.1 10.19 10
  167.2 10.36 10
  167.3 8.62 8
  167.4 5.54 5
  168.7 4.21 4
  168.8 6.79 6
  168.9 9.35 9
  169.0 10.32 10
  169.1 10.86 10
  169.2 13.93 13
  169.3 19.04 19
  169.4 20.92 20
  169.5 16.14 16
  169.6 8.14 8
  170.5 1.39 1
  170.6 2.91 2
  170.7 9.36 9
  170.8 22.82 22
  170.9 36.18 36
  171.0 39.3 39
  171.1 29.39 29
  171.2 14.7 14
  171.3 5.05 5
  172.5 3.46 3
  172.6 5.46 5
  172.7 12.29 12
  172.8 21.49 21
  172.9 26.85 26
  173.0 25.9 25
  173.1 23.14 23
  173.2 23.0 22
  173.3 23.26 23
  173.4 19.16 19
  173.5 11.2 11
  173.6 4.44 4
  173.9 2.15 2
  174.0 4.91 4
  174.1 10.85 10
  174.2 16.47 16
  174.3 16.48 16
  174.6 7.88 7
  174.7 17.88 17
  174.8 29.85 29
  174.9 37.49 37
  175.0 38.8 38
  175.1 36.04 36
  175.2 32.44 32
  175.3 29.25 29
  175.4 25.21 25
  175.5 18.87 18
  175.6 10.33 10
  175.7 4.1 4
  176.5 4.18 4
  176.6 7.35 7
  176.7 10.17 10
  176.8 10.27 10
  176.9 7.67 7
  180.9 4.48 4
  181.0 6.81 6
  181.1 9.25 9
  181.2 9.64 9
  181.3 7.58 7
  182.9 3.51 3
  183.0 5.1 5
  183.1 9.48 9
  183.2 15.81 15
  183.3 20.28 20
  183.4 19.03 19
  183.5 12.69 12
  183.6 6.01 6
  184.6 3.35 3
  184.7 4.94 4
  184.8 8.04 8
  184.9 12.08 12
  185.0 15.04 15
  185.1 14.63 14
  185.2 10.87 10
  185.3 6.4 6
  186.4 2.85 2
  186.5 3.8 3
  186.6 9.18 9
  186.7 18.62 18
  186.8 26.38 26
  186.9 26.63 26
  187.0 20.03 20
  187.1 12.47 12
  187.2 7.87 7
  187.3 5.61 5
  187.9 4.58 4
  188.0 7.05 7
  188.1 9.77 9
  188.2 10.5 10
  188.3 8.4 8
  188.4 5.2 5
  188.7 4.19 4
  188.8 6.0 5
  188.9 9.78 9
  189.0 15.07 15
  189.1 18.35 18
  189.2 16.36 16
  189.3 10.43 10
  189.4 5.07 5
  192.7 4.46 4
  192.8 6.11 6
  192.9 7.48 7
  193.0 7.48 7
  193.1 6.16 6
  194.9 2.46 2
  195.0 5.36 5
  195.1 11.26 11
  195.2 15.84 15
  195.3 14.95 14
  195.4 9.66 9
  196.7 3.31 3
  196.8 5.61 5
  196.9 8.7 8
  197.0 10.45 10
  197.1 9.58 9
  197.2 7.0 6
  198.9 3.04 3
  199.0 5.5 5
  199.1 11.56 11
  199.2 18.05 18
  199.3 19.41 19
  199.4 14.17 14
  199.5 6.95 6
  200.7 2.83 2
  200.8 4.96 4
  200.9 9.19 9
  201.0 13.34 13
  201.1 14.09 14
  201.2 10.69 10
  201.3 6.06 6
  203.1 5.0 4
  203.2 6.49 6
  203.3 8.37 8
  203.4 9.05 9
  203.5 7.57 7
  203.6 4.98 4
  211.0 4.27 4
  211.1 6.39 6
  211.2 9.77 9
  211.3 13.16 13
  211.4 14.35 14
  211.5 12.06 12
  211.6 7.63 7
  212.8 3.84 3
  212.9 6.86 6
  213.0 10.48 10
  213.1 12.69 12
  213.2 13.16 13
  213.3 13.1 13
  213.4 12.69 12
  213.5 10.76 10
  213.6 7.33 7
  222.8 4.77 4
  222.9 5.98 5
  223.0 9.0 8
  223.1 12.55 12
  223.2 13.3 13
  223.3 9.9 9
  223.4 5.2 5
  228.6 3.6 3
  228.7 5.13 5
  228.8 7.4 7
  228.9 9.25 9
  229.0 9.08 9
  256.7 3.69 3
  256.8 6.06 6
  256.9 8.67 8
  257.0 9.34 9
  257.1 7.46 7
  257.2 4.77 4
  350.6 0.73 0
  350.7 5.54 5
  350.8 18.3 18
  350.9 34.09 34
  351.0 46.51 46
  351.1 55.66 55
  351.2 64.2 64
  351.3 67.58 67
  351.4 57.63 57
  351.5 35.81 35
  351.6 14.5 14
  351.7 2.7 2
//