ACCESSION: MSBNK-RIKEN_NPDepo-NGA00010
RECORD_TITLE: Linichlorin A; 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: Sesquiterpenoids

CH$NAME: Linichlorin A
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₉H₂₃ClO₆
CH$EXACT_MASS: 382.8446
CH$SMILES: C=C(C)C(=O)O[C@H]1CC(=C)C2C[C@@H](O)[C@@](O)(CCl)C2[C@H]2OC(=O)C(=C)C12
CH$IUPAC: InChI=1S/C19H23ClO6/c1-8(2)17(22)25-12-5-9(3)11-6-13(21)19(24,7-20)15(11)16-14(12)10(4)18(23)26-16/h11-16,21,24H,1,3-7H2,2H3/t11?,12-,13+,14?,15?,16-,19-/m0/s1
CH$LINK: CAS 62462-98-0
CH$LINK: CHEMSPIDER 158587
CH$LINK: INCHIKEY ONMAQPPVCANFPB-WZKNLRRUSA-N

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$SPLASH: splash10-004i-0690000000-737cb985af46ead14f64
PK$NUM_PEAK: 445
PK$PEAK: m/z int. rel.int.
  68.5 1.62 1
  68.6 3.74 3
  68.7 7.33 7
  68.8 12.23 12
  68.9 17.61 17
  69.0 21.16 21
  69.1 20.54 20
  69.2 16.15 16
  69.3 10.84 10
  69.4 6.59 6
  69.5 3.43 3
  128.6 0.72 0
  128.7 2.22 2
  128.8 4.01 4
  128.9 4.96 4
  129.0 4.79 4
  129.1 4.24 4
  129.2 3.8 3
  129.3 3.13 3
  129.4 2.01 2
  129.5 0.94 0
  129.6 0.37 0
  129.7 0.27 0
  129.8 0.34 0
  129.9 0.41 0
  130.0 0.43 0
  130.1 0.43 0
  130.2 0.43 0
  130.3 0.44 0
  130.4 0.42 0
  130.5 0.4 0
  130.6 0.51 0
  130.7 0.93 0
  130.8 1.7 1
  130.9 2.58 2
  131.0 3.19 3
  131.1 3.26 3
  131.2 2.75 2
  131.3 1.9 1
  131.4 1.07 1
  131.5 0.53 0
  131.6 0.34 0
  131.7 0.35 0
  131.8 0.4 0
  131.9 0.42 0
  132.0 0.43 0
  132.1 0.45 0
  132.2 0.45 0
  132.3 0.44 0
  132.4 0.44 0
  132.5 0.44 0
  132.6 0.44 0
  132.7 0.44 0
  132.8 0.44 0
  132.9 0.47 0
  133.0 0.53 0
  133.1 0.58 0
  133.2 0.58 0
  133.3 0.53 0
  133.4 0.47 0
  133.5 0.43 0
  133.6 0.42 0
  133.7 0.43 0
  133.8 0.45 0
  133.9 0.47 0
  134.0 0.49 0
  134.1 0.5 0
  134.2 0.48 0
  134.3 0.43 0
  134.4 0.41 0
  134.5 0.43 0
  134.6 0.49 0
  134.7 0.55 0
  134.8 0.57 0
  134.9 0.56 0
  135.0 0.53 0
  135.1 0.5 0
  135.2 0.48 0
  135.3 0.47 0
  135.4 0.47 0
  135.5 0.47 0
  135.6 0.46 0
  135.7 0.45 0
  135.8 0.46 0
  135.9 0.46 0
  136.0 0.46 0
  136.1 0.44 0
  136.2 0.44 0
  136.3 0.44 0
  136.4 0.48 0
  136.5 0.52 0
  136.6 0.53 0
  136.7 0.47 0
  136.8 0.39 0
  136.9 0.45 0
  137.0 0.76 0
  137.1 1.14 1
  137.2 1.25 1
  137.3 0.97 0
  137.4 0.57 0
  137.5 0.37 0
  137.6 0.38 0
  137.7 0.43 0
  137.8 0.44 0
  137.9 0.43 0
  138.0 0.43 0
  138.1 0.45 0
  138.2 0.48 0
  138.3 0.51 0
  138.4 0.52 0
  138.5 0.53 0
  138.6 0.53 0
  138.7 0.5 0
  138.8 0.46 0
  138.9 0.45 0
  139.0 0.46 0
  139.1 0.48 0
  139.2 0.5 0
  139.3 0.52 0
  139.4 0.53 0
  139.5 0.5 0
  139.6 0.46 0
  139.7 0.43 0
  139.8 0.41 0
  139.9 0.39 0
  140.0 0.33 0
  140.1 0.26 0
  140.2 0.3 0
  140.3 0.68 0
  140.4 1.43 1
  140.5 2.48 2
  140.6 3.82 3
  140.7 5.47 5
  140.8 7.16 7
  140.9 8.41 8
  141.0 8.9 8
  141.1 8.47 8
  141.2 7.15 7
  141.3 5.24 5
  141.4 3.22 3
  142.7 1.0 0
  142.8 2.6 2
  142.9 4.31 4
  143.0 5.05 5
  143.1 4.58 4
  143.2 3.5 3
  146.6 1.65 1
  146.7 3.41 3
  146.8 6.04 6
  146.9 8.52 8
  147.0 9.67 9
  147.1 9.18 9
  147.2 7.66 7
  147.3 5.8 5
  147.4 3.81 3
  154.6 1.33 1
  154.7 2.9 2
  154.8 5.25 5
  154.9 8.39 8
  155.0 11.64 11
  155.1 13.31 13
  155.2 12.09 12
  155.3 8.49 8
  155.4 4.47 4
  156.6 1.66 1
  156.7 4.23 4
  156.8 7.75 7
  156.9 10.34 10
  157.0 10.52 10
  157.1 8.8 8
  157.2 6.97 6
  157.3 5.89 5
  157.4 4.81 4
  157.5 3.03 3
  158.7 1.89 1
  158.8 3.48 3
  158.9 5.85 5
  159.0 8.32 8
  159.1 9.53 9
  159.2 8.68 8
  159.3 6.37 6
  159.4 3.9 3
  164.5 0.48 0
  164.6 1.93 1
  164.7 4.78 4
  164.8 7.86 7
  164.9 9.69 9
  165.0 9.81 9
  165.1 8.79 8
  165.2 7.16 7
  165.3 5.04 5
  165.4 2.83 2
  168.5 4.22 4
  168.6 5.24 5
  168.7 7.54 7
  168.8 11.69 11
  168.9 17.19 17
  169.0 22.25 22
  169.1 24.97 24
  169.2 25.13 25
  169.3 23.62 23
  169.4 20.18 20
  169.5 13.93 13
  169.6 6.18 6
  169.7 0.64 0
  178.8 5.02 5
  178.9 7.16 7
  179.0 10.65 10
  179.1 13.87 13
  179.2 14.56 14
  179.3 11.87 11
  179.4 7.17 7
  179.5 2.94 2
  180.6 2.68 2
  180.7 4.33 4
  180.8 7.14 7
  180.9 10.34 10
  181.0 12.19 12
  181.1 11.82 11
  181.2 10.13 10
  181.3 8.37 8
  181.4 6.46 6
  181.5 3.96 3
  182.2 0.41 0
  182.3 1.86 1
  182.4 4.91 4
  182.5 8.56 8
  182.6 12.36 12
  182.7 16.89 16
  182.8 22.55 22
  182.9 28.72 28
  183.0 34.23 34
  183.1 37.23 37
  183.2 35.0 34
  183.3 26.31 26
  183.4 14.22 14
  183.5 4.59 4
  184.6 4.75 4
  184.7 6.9 6
  184.8 8.82 8
  184.9 9.78 9
  185.0 11.09 11
  185.1 13.89 13
  185.2 16.55 16
  185.3 16.01 15
  185.4 11.51 11
  185.5 5.56 5
  185.6 1.29 1
  186.6 1.4 1
  186.7 4.23 4
  186.8 7.78 7
  186.9 10.64 10
  187.0 11.99 11
  187.1 12.05 12
  187.2 11.29 11
  187.3 9.53 9
  187.4 6.55 6
  187.5 3.13 3
  188.5 1.4 1
  188.6 4.4 4
  188.7 9.81 9
  188.8 16.58 16
  188.9 22.15 22
  189.0 24.55 24
  189.1 24.15 24
  189.2 22.08 22
  189.3 18.11 18
  189.4 11.88 11
  189.5 5.25 5
  189.6 1.28 1
  196.5 0.08 0
  196.6 1.17 1
  196.7 5.47 5
  196.8 12.92 12
  196.9 21.13 21
  197.0 27.0 26
  197.1 28.86 28
  197.2 27.16 27
  197.3 22.77 22
  197.4 16.1 16
  197.5 8.31 8
  197.6 2.12 2
  200.8 1.55 1
  200.9 3.56 3
  201.0 6.22 6
  201.1 7.96 7
  201.2 7.58 7
  201.3 5.53 5
  201.4 3.16 3
  202.8 2.15 2
  202.9 3.81 3
  203.0 6.1 6
  203.1 7.67 7
  203.2 6.9 6
  203.3 4.04 4
  204.8 1.7 1
  204.9 4.27 4
  205.0 7.48 7
  205.1 9.14 9
  205.2 7.99 7
  205.3 4.98 4
  205.4 2.1 2
  206.5 2.27 2
  206.6 4.1 4
  206.7 7.52 7
  206.8 11.49 11
  206.9 14.43 14
  207.0 16.54 16
  207.1 18.61 18
  207.2 18.94 18
  207.3 14.91 14
  207.4 7.65 7
  207.5 1.58 1
  214.3 2.17 2
  214.4 3.31 3
  214.5 4.01 4
  214.6 5.08 5
  214.7 7.63 7
  214.8 11.68 11
  214.9 16.28 16
  215.0 20.49 20
  215.1 23.49 23
  215.2 24.09 24
  215.3 21.04 21
  215.4 14.49 14
  215.5 6.87 6
  215.6 1.64 1
  224.5 0.77 0
  224.6 2.06 2
  224.7 5.74 5
  224.8 11.61 11
  224.9 18.09 18
  225.0 23.21 23
  225.1 25.66 25
  225.2 24.69 24
  225.3 19.84 19
  225.4 12.07 12
  225.5 4.44 4
  232.2 0.65 0
  232.3 2.14 2
  232.4 4.45 4
  232.5 6.98 6
  232.6 10.2 10
  232.7 15.31 15
  232.8 22.9 22
  232.9 31.19 31
  233.0 37.91 37
  233.1 42.17 42
  233.2 42.36 42
  233.3 35.42 35
  233.4 21.64 21
  233.5 7.41 7
  233.6 0.1 0
  242.6 1.83 1
  242.7 4.56 4
  242.8 9.42 9
  242.9 16.69 16
  243.0 25.43 25
  243.1 33.08 33
  243.2 35.93 35
  243.3 31.18 31
  243.4 20.04 20
  243.5 8.05 8
  243.6 0.65 0
  250.6 0.9 0
  250.7 3.11 3
  250.8 6.23 6
  250.9 8.84 8
  251.0 10.63 10
  251.1 12.39 12
  251.2 13.53 13
  251.3 11.97 11
  251.4 7.41 7
  251.5 2.63 2
  260.3 1.86 1
  260.4 3.74 3
  260.5 5.33 5
  260.6 6.65 6
  260.7 9.88 9
  260.8 17.74 17
  260.9 28.82 28
  261.0 37.93 37
  261.1 40.98 40
  261.2 37.31 37
  261.3 28.09 28
  261.4 15.86 15
  261.5 5.07 5
  261.6 0.1 0
  268.6 0.96 0
  268.7 3.51 3
  268.8 7.71 7
  268.9 11.06 11
  269.0 11.75 11
  269.1 10.52 10
  269.2 8.71 8
  269.3 6.34 6
  269.4 3.31 3
  278.2 2.59 2
  278.3 4.53 4
  278.4 7.18 7
  278.5 9.5 9
  278.6 13.22 13
  278.7 22.41 22
  278.8 39.74 39
  278.9 61.95 61
  279.0 82.23 82
  279.1 95.94 95
  279.2 99.97 99
  279.3 89.3 89
  279.4 62.06 61
  279.5 27.87 27
  279.6 2.84 2
  296.3 2.32 2
  296.4 3.31 3
  296.5 4.24 4
  296.6 6.14 6
  296.7 10.88 10
  296.8 19.0 18
  296.9 28.48 28
  297.0 35.94 35
  297.1 38.86 38
  297.2 36.38 36
  297.3 28.84 28
  297.4 18.01 17
  297.5 7.36 7
  297.6 0.72 0
  364.6 1.3 1
  364.7 3.49 3
  364.8 5.84 5
  364.9 6.97 6
  365.0 6.55 6
  365.1 5.75 5
  365.2 5.61 5
  365.3 5.6 5
  365.4 4.52 4
  365.5 2.44 2
  382.6 2.51 2
  382.7 3.84 3
  382.8 6.37 6
  382.9 9.57 9
  383.0 12.34 12
  383.1 13.27 13
  383.2 11.54 11
  383.3 7.79 7
  383.4 3.85 3
//