ACCESSION: MSBNK-RIKEN_NPDepo-NGA00451
RECORD_TITLE: Centaurepensin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0udi-1690000000-f98047922dc25f53e609
PK$NUM_PEAK: 310
PK$PEAK: m/z int. rel.int.
  80.3 1.44 1
  80.4 2.61 2
  80.5 4.23 4
  80.6 5.74 5
  80.7 6.52 6
  80.8 6.5 6
  80.9 6.09 6
  81.0 5.45 5
  81.1 4.34 4
  81.2 2.78 2
  92.2 2.16 2
  92.3 3.42 3
  92.4 4.8 4
  92.5 6.66 6
  92.6 10.1 10
  92.7 16.3 16
  92.8 24.78 24
  92.9 32.22 32
  93.0 34.67 34
  93.1 31.22 31
  93.2 24.25 24
  93.3 16.33 16
  93.4 8.78 8
  93.5 2.98 2
  140.5 1.89 1
  140.6 3.53 3
  140.7 5.6 5
  140.8 7.5 7
  140.9 8.29 8
  141.0 7.29 7
  141.1 4.84 4
  141.2 2.25 2
  154.5 1.5 1
  154.6 2.67 2
  154.7 4.13 4
  154.8 5.89 5
  154.9 8.31 8
  155.0 11.64 11
  155.1 14.86 14
  155.2 15.73 15
  155.3 12.82 12
  155.4 7.54 7
  155.5 2.91 2
  156.6 2.71 2
  156.7 4.82 4
  156.8 7.78 7
  156.9 10.24 10
  157.0 10.91 10
  157.1 9.55 9
  157.2 6.9 6
  157.3 4.11 4
  158.6 2.66 2
  158.7 3.4 3
  158.8 5.37 5
  158.9 8.62 8
  159.0 11.29 11
  159.1 11.25 11
  159.2 8.47 8
  159.3 4.9 4
  159.4 2.29 2
  165.7 1.65 1
  165.8 2.9 2
  165.9 4.47 4
  166.0 5.48 5
  166.1 5.23 5
  166.2 3.84 3
  168.4 3.11 3
  168.5 4.61 4
  168.6 7.61 7
  168.7 10.67 10
  168.8 15.42 15
  168.9 24.25 24
  169.0 35.69 35
  169.1 44.19 44
  169.2 44.2 44
  169.3 34.76 34
  169.4 20.22 20
  169.5 7.14 7
  169.6 0.51 0
  170.5 1.84 1
  170.6 4.48 4
  170.7 9.07 9
  170.8 13.45 13
  170.9 14.54 14
  171.0 11.53 11
  171.1 6.82 6
  171.2 3.4 3
  178.4 1.36 1
  178.5 2.48 2
  178.6 4.93 4
  178.7 8.82 8
  178.8 12.97 12
  178.9 15.29 15
  179.0 15.12 15
  179.1 14.35 14
  179.2 14.74 14
  179.3 14.84 14
  179.4 12.03 12
  179.5 6.93 6
  180.6 2.61 2
  180.7 4.54 4
  180.8 8.87 8
  180.9 14.79 14
  181.0 19.21 19
  181.1 19.05 19
  181.2 14.39 14
  181.3 8.5 8
  181.4 4.51 4
  182.3 0.9 0
  182.4 2.71 2
  182.5 6.81 6
  182.6 12.74 12
  182.7 19.03 19
  182.8 23.28 23
  182.9 24.19 24
  183.0 23.45 23
  183.1 23.83 23
  183.2 25.11 25
  183.3 23.45 23
  183.4 16.52 16
  183.5 7.47 7
  184.7 6.0 5
  184.8 9.4 9
  184.9 11.58 11
  185.0 12.73 12
  185.1 14.15 14
  185.2 15.16 15
  185.3 13.52 13
  185.4 8.87 8
  185.5 3.76 3
  186.5 1.17 1
  186.6 3.36 3
  186.7 7.36 7
  186.8 11.65 11
  186.9 13.32 13
  187.0 11.25 11
  187.1 7.61 7
  187.2 5.06 5
  187.3 3.76 3
  188.3 2.29 2
  188.4 3.47 3
  188.5 5.09 5
  188.6 7.16 7
  188.7 9.41 9
  188.8 11.45 11
  188.9 15.5 15
  189.0 22.73 22
  189.1 29.78 29
  189.2 30.49 30
  189.3 22.56 22
  189.4 11.0 10
  189.5 2.85 2
  196.5 2.04 2
  196.6 4.34 4
  196.7 7.12 7
  196.8 10.27 10
  196.9 14.5 14
  197.0 19.26 19
  197.1 22.0 21
  197.2 20.98 20
  197.3 17.18 17
  197.4 12.48 12
  197.5 7.7 7
  197.6 3.71 3
  198.5 2.51 2
  198.6 4.14 4
  198.7 6.15 6
  198.8 7.97 7
  198.9 8.5 8
  199.0 6.98 6
  199.1 4.15 4
  200.1 1.03 1
  200.2 2.34 2
  200.3 4.91 4
  200.4 9.09 9
  200.5 15.32 15
  200.6 25.48 25
  200.7 40.8 40
  200.8 59.76 59
  200.9 78.72 78
  201.0 93.46 93
  201.1 99.98 99
  201.2 94.44 94
  201.3 75.13 75
  201.4 46.13 46
  201.5 17.86 17
  201.6 1.8 1
  204.8 2.3 2
  204.9 3.59 3
  205.0 5.65 5
  205.1 7.52 7
  205.2 7.45 7
  205.3 5.03 5
  205.4 2.08 2
  206.2 1.19 1
  206.3 2.92 2
  206.4 6.04 6
  206.5 9.66 9
  206.6 11.88 11
  206.7 11.66 11
  206.8 10.52 10
  206.9 11.41 11
  207.0 15.91 15
  207.1 22.26 22
  207.2 25.94 25
  207.3 23.26 23
  207.4 15.25 15
  207.5 6.96 6
  207.6 2.43 2
  214.3 0.77 0
  214.4 1.8 1
  214.5 4.38 4
  214.6 8.57 8
  214.7 13.74 13
  214.8 19.36 19
  214.9 24.86 24
  215.0 28.49 28
  215.1 27.57 27
  215.2 21.25 21
  215.3 12.29 12
  215.4 4.8 4
  215.5 1.02 1
  224.5 1.71 1
  224.6 3.47 3
  224.7 6.34 6
  224.8 10.35 10
  224.9 14.95 14
  225.0 19.6 19
  225.1 22.58 22
  225.2 21.08 21
  225.3 14.47 14
  225.4 6.26 6
  225.5 1.07 1
  232.2 1.77 1
  232.3 3.69 3
  232.4 6.28 6
  232.5 9.04 9
  232.6 13.05 13
  232.7 21.3 21
  232.8 34.17 34
  232.9 46.73 46
  233.0 51.08 51
  233.1 43.45 43
  233.2 27.88 27
  233.3 12.71 12
  233.4 3.09 3
  234.5 1.64 1
  234.6 2.81 2
  234.7 4.08 4
  234.8 4.92 4
  234.9 5.09 5
  235.0 4.89 4
  235.1 4.55 4
  235.2 3.89 3
  242.7 5.11 5
  242.8 6.65 6
  242.9 8.44 8
  243.0 10.88 10
  243.1 13.18 13
  243.2 13.12 13
  243.3 9.7 9
  243.4 4.88 4
  243.5 1.47 1
  250.5 1.86 1
  250.6 3.39 3
  250.7 4.96 4
  250.8 6.78 6
  250.9 9.35 9
  251.0 11.81 11
  251.1 12.11 12
  251.2 9.42 9
  251.3 5.29 5
  251.4 2.04 2
  260.4 1.67 1
  260.5 4.41 4
  260.6 9.79 9
  260.7 16.05 16
  260.8 21.07 21
  260.9 24.87 24
  261.0 28.21 28
  261.1 29.24 29
  261.2 24.75 24
  261.3 15.32 15
  261.4 5.97 5
  261.5 0.9 0
  278.3 1.76 1
  278.4 3.42 3
  278.5 6.55 6
  278.6 12.17 12
  278.7 21.63 21
  278.8 34.32 34
  278.9 46.2 46
  279.0 52.31 52
  279.1 50.78 50
  279.2 42.94 42
  279.3 30.71 30
  279.4 16.73 16
  279.5 5.28 5
  279.6 0.13 0
  296.4 2.73 2
  296.5 4.2 4
  296.6 6.28 6
  296.7 8.39 8
  296.8 9.63 9
  296.9 9.48 9
  297.0 8.42 8
  297.1 7.31 7
  297.2 6.29 6
  297.3 4.86 4
  297.4 2.91 2
//