ACCESSION: MSBNK-RIKEN_NPDepo-NGA00452
RECORD_TITLE: Centaurepensin; 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: Sesquiterpenoids

CH$NAME: Centaurepensin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₉H₂₄Cl₂O₇
CH$EXACT_MASS: 435.3049
CH$SMILES: C=C1C[C@H](OC(=O)C(C)(O)CCl)C2C(=C)C(=O)O[C@@H]2C2C1C[C@H](O)[C@]2(O)CCl
CH$IUPAC: InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10?,11-,12-,13?,14?,15-,18?,19+/m0/s1
CH$LINK: CAS 60134-08-9
CH$LINK: CHEMSPIDER 90628
CH$LINK: INCHIKEY NUVAJKJDTZTFLK-VIAULTQHSA-N
CH$LINK: PUBCHEM CID:24867659

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$SPLASH: splash10-0006-1930000000-1dac3586991a390ebe99
PK$NUM_PEAK: 350
PK$PEAK: m/z int. rel.int.
  76.3 2.14 2
  76.4 3.45 3
  76.5 5.23 5
  76.6 7.06 7
  76.7 8.52 8
  76.8 9.35 9
  76.9 9.31 9
  77.0 8.31 8
  77.1 6.64 6
  77.2 4.91 4
  77.3 3.44 3
  80.8 3.11 3
  80.9 4.31 4
  81.0 5.71 5
  81.1 6.53 6
  81.2 5.92 5
  81.3 3.97 3
  91.8 0.96 0
  91.9 2.67 2
  92.0 6.72 6
  92.1 11.86 11
  92.2 15.16 15
  92.3 14.83 14
  92.4 12.46 12
  92.5 13.08 13
  92.6 20.63 20
  92.7 36.02 35
  92.8 57.0 56
  92.9 79.06 78
  93.0 95.91 95
  93.1 99.94 99
  93.2 85.45 85
  93.3 55.32 55
  93.4 22.8 22
  93.5 2.0 1
  104.5 2.65 2
  104.6 4.19 4
  104.7 6.15 6
  104.8 7.24 7
  104.9 6.53 6
  105.0 4.55 4
  118.6 2.53 2
  118.7 5.04 5
  118.8 8.48 8
  118.9 11.24 11
  119.0 11.85 11
  119.1 10.31 10
  119.2 7.75 7
  119.3 5.06 5
  119.4 2.75 2
  128.6 1.23 1
  128.7 3.68 3
  128.8 9.35 9
  128.9 16.17 16
  129.0 20.12 20
  129.1 19.76 19
  129.2 16.82 16
  129.3 13.2 13
  129.4 9.22 9
  129.5 4.85 4
  130.5 2.86 2
  130.6 3.97 3
  130.7 5.59 5
  130.8 8.15 8
  130.9 11.54 11
  131.0 14.21 14
  131.1 13.92 13
  131.2 10.02 10
  131.3 4.7 4
  140.4 2.82 2
  140.5 4.27 4
  140.6 7.62 7
  140.7 13.27 13
  140.8 19.35 19
  140.9 22.34 22
  141.0 20.21 20
  141.1 14.89 14
  141.2 10.17 10
  141.3 7.66 7
  141.4 5.93 5
  142.4 2.63 2
  142.5 3.85 3
  142.6 5.42 5
  142.7 8.3 8
  142.8 13.3 13
  142.9 18.88 18
  143.0 21.8 21
  143.1 20.49 20
  143.2 16.32 16
  143.3 11.23 11
  143.4 6.27 6
  143.5 2.39 2
  144.4 1.58 1
  144.5 4.24 4
  144.6 8.06 8
  144.7 11.14 11
  144.8 11.97 11
  144.9 10.6 10
  145.0 8.06 8
  145.1 5.32 5
  145.2 3.0 2
  146.6 2.48 2
  146.7 5.07 5
  146.8 8.68 8
  146.9 11.13 11
  147.0 10.47 10
  147.1 7.33 7
  147.2 4.14 4
  154.5 4.82 4
  154.6 8.47 8
  154.7 13.0 12
  154.8 20.44 20
  154.9 30.56 30
  155.0 40.15 40
  155.1 44.42 44
  155.2 41.23 41
  155.3 31.89 31
  155.4 19.46 19
  155.5 7.96 7
  156.5 2.68 2
  156.6 5.96 5
  156.7 13.28 13
  156.8 22.49 22
  156.9 29.64 29
  157.0 31.75 31
  157.1 28.68 28
  157.2 22.54 22
  157.3 15.54 15
  157.4 9.12 9
  157.5 4.5 4
  158.4 1.91 1
  158.5 3.48 3
  158.6 5.83 5
  158.7 9.22 9
  158.8 13.28 13
  158.9 16.61 16
  159.0 18.33 18
  159.1 19.02 19
  159.2 18.82 18
  159.3 16.22 16
  159.4 10.59 10
  159.5 4.39 4
  164.4 1.26 1
  164.5 2.98 2
  164.6 6.79 6
  164.7 11.24 11
  164.8 13.43 13
  164.9 12.43 12
  165.0 10.17 10
  165.1 8.36 8
  168.4 0.99 0
  168.5 3.04 3
  168.6 10.69 10
  168.7 25.5 25
  168.8 45.28 45
  168.9 63.45 63
  169.0 71.83 71
  169.1 66.6 66
  169.2 52.23 52
  169.3 37.04 37
  169.4 25.08 25
  169.5 15.19 15
  169.6 6.66 6
  169.7 1.35 1
  170.6 2.38 2
  170.7 4.75 4
  170.8 7.65 7
  170.9 9.86 9
  171.0 10.74 10
  171.1 11.02 11
  171.2 11.44 11
  171.3 11.19 11
  171.4 8.96 8
  171.5 5.18 5
  178.1 1.24 1
  178.2 3.0 2
  178.3 5.96 5
  178.4 8.91 8
  178.5 11.47 11
  178.6 15.19 15
  178.7 20.48 20
  178.8 25.57 25
  178.9 30.0 29
  179.0 36.74 36
  179.1 46.24 46
  179.2 51.52 51
  179.3 44.91 44
  179.4 28.46 28
  179.5 12.57 12
  179.6 4.98 4
  180.8 6.39 6
  180.9 8.29 8
  181.0 13.46 13
  181.1 18.86 18
  181.2 19.88 19
  181.3 15.38 15
  181.4 8.78 8
  182.5 0.87 0
  182.6 1.65 1
  182.7 8.56 8
  182.8 23.08 23
  182.9 39.36 39
  183.0 48.3 48
  183.1 45.93 45
  183.2 35.79 35
  183.3 24.03 24
  183.4 14.6 14
  183.7 11.24 11
  183.8 17.22 17
  183.9 21.78 21
  184.0 21.81 21
  184.1 18.02 18
  184.2 13.44 13
  184.5 8.45 8
  184.6 11.85 11
  184.7 16.87 16
  184.8 21.45 21
  184.9 24.94 24
  185.0 28.23 28
  185.1 30.6 30
  185.2 29.04 29
  185.3 21.84 21
  185.4 11.67 11
  185.5 3.69 3
  186.6 2.75 2
  186.7 5.02 5
  186.8 8.3 8
  186.9 11.23 11
  187.0 12.19 12
  187.1 10.63 10
  187.2 7.4 7
  187.3 4.02 4
  188.5 4.01 4
  188.6 6.04 6
  188.7 11.06 11
  188.8 19.23 19
  188.9 27.99 27
  189.0 33.66 33
  189.1 33.79 33
  189.2 27.98 27
  189.3 18.02 18
  189.4 7.85 7
  189.5 1.4 1
  196.5 1.4 1
  196.6 2.32 2
  196.7 10.13 10
  196.8 26.49 26
  196.9 45.15 45
  197.0 57.12 57
  197.1 56.11 56
  197.2 42.48 42
  197.3 23.23 23
  197.4 7.58 7
  197.5 2.31 2
  200.4 2.83 2
  200.5 5.02 5
  200.6 10.18 10
  200.7 18.96 18
  200.8 27.25 27
  200.9 29.4 29
  201.0 26.12 26
  201.1 23.83 23
  201.2 24.34 24
  201.3 22.22 22
  201.4 13.8 13
  201.5 4.54 4
  202.6 2.26 2
  202.7 4.95 4
  202.8 7.54 7
  202.9 8.12 8
  203.0 6.55 6
  203.1 4.55 4
  204.6 2.84 2
  204.7 3.98 3
  204.8 7.03 7
  204.9 11.24 11
  205.0 14.64 14
  205.1 15.71 15
  205.2 13.89 13
  205.3 9.66 9
  205.4 4.75 4
  206.2 1.88 1
  206.3 3.73 3
  206.4 6.56 6
  206.5 11.66 11
  206.6 20.09 20
  206.7 30.15 30
  206.8 38.41 38
  206.9 41.12 41
  207.0 36.6 36
  207.1 26.73 26
  207.2 16.02 16
  207.3 8.12 8
  207.4 3.66 3
  214.2 1.65 1
  214.3 3.06 3
  214.4 5.18 5
  214.5 7.91 7
  214.6 10.97 10
  214.7 13.41 13
  214.8 13.98 13
  214.9 12.88 12
  215.0 12.0 11
  215.1 12.17 12
  215.2 11.6 11
  215.3 8.67 8
  215.4 4.66 4
  224.3 1.59 1
  224.4 3.59 3
  224.5 6.07 6
  224.6 7.56 7
  224.7 7.99 7
  224.8 9.55 9
  224.9 13.6 13
  225.0 17.83 17
  225.1 18.51 18
  225.2 15.12 15
  225.3 10.38 10
  225.4 6.5 6
  225.5 3.49 3
  232.1 2.06 2
  232.2 3.46 3
  232.3 5.05 5
  232.4 6.56 6
  232.5 8.47 8
  232.6 12.26 12
  232.7 19.29 19
  232.8 28.84 28
  232.9 37.88 37
  233.0 43.8 43
  233.1 46.06 46
  233.2 43.76 43
  233.3 34.86 34
  233.4 20.41 20
  233.5 6.73 6
  233.6 0.7 0
  234.5 1.4 1
  234.6 3.16 3
  234.7 6.31 6
  234.8 9.0 8
  234.9 8.89 8
  235.0 5.89 5
  235.1 2.46 2
  242.3 2.36 2
  242.4 3.95 3
  242.5 5.86 5
  242.6 7.16 7
  242.7 7.11 7
  242.8 5.82 5
  242.9 4.0 3
//