ACCESSION: MSBNK-RIKEN_NPDepo-NGA00450
RECORD_TITLE: Centaurepensin; 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$NAME: Centaurepensin
CH$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$SPLASH: splash10-0ufr-0190000000-ab02367274e8ce819b56
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
  92.4 2.26 2
  92.5 3.86 3
  92.6 6.24 6
  92.7 8.88 8
  92.8 10.5 10
  92.9 10.19 10
  93.0 8.62 8
  93.1 7.51 7
  93.2 7.57 7
  93.3 7.48 7
  93.4 5.76 5
  93.5 2.92 2
  164.5 1.14 1
  164.6 2.49 2
  164.7 4.14 4
  164.8 5.06 5
  164.9 4.47 4
  165.0 2.73 2
  168.5 1.17 1
  168.6 2.16 2
  168.7 4.8 4
  168.8 8.74 8
  168.9 11.9 11
  169.0 12.14 12
  169.1 9.76 9
  169.2 6.95 6
  169.3 4.97 4
  169.4 3.34 3
  178.6 1.87 1
  178.7 3.66 3
  178.8 6.77 6
  178.9 9.58 9
  179.0 10.23 10
  179.1 8.33 8
  179.2 5.28 5
  179.3 2.77 2
  180.8 3.01 3
  180.9 4.4 4
  181.0 6.34 6
  181.1 7.56 7
  181.2 6.55 6
  181.3 3.73 3
  182.5 1.21 1
  182.6 2.82 2
  182.7 5.5 5
  182.8 8.22 8
  182.9 9.53 9
  183.0 9.25 9
  183.1 8.44 8
  183.2 7.56 7
  183.3 5.92 5
  183.4 3.38 3
  186.6 1.35 1
  186.7 3.07 3
  186.8 5.32 5
  186.9 6.86 6
  187.0 6.81 6
  187.1 5.59 5
  187.2 4.25 4
  188.7 1.49 1
  188.8 3.09 3
  188.9 5.48 5
  189.0 7.73 7
  189.1 8.58 8
  189.2 7.48 7
  189.3 5.08 5
  189.4 2.6 2
  196.4 0.67 0
  196.5 1.96 1
  196.6 4.4 4
  196.7 7.46 7
  196.8 10.11 10
  196.9 11.58 11
  197.0 11.81 11
  197.1 10.93 10
  197.2 8.84 8
  197.3 5.72 5
  197.4 2.61 2
  200.2 1.58 1
  200.3 3.57 3
  200.4 6.81 6
  200.5 12.17 12
  200.6 20.35 20
  200.7 31.77 31
  200.8 47.67 47
  200.9 68.32 68
  201.0 88.69 88
  201.1 99.99 99
  201.2 96.59 96
  201.3 79.13 79
  201.4 52.45 52
  201.5 24.5 24
  201.6 5.01 5
  201.7 0.02 0
  204.8 1.81 1
  204.9 3.12 3
  205.0 4.43 4
  205.1 4.84 4
  205.2 3.87 3
  206.4 2.05 2
  206.5 3.63 3
  206.6 5.02 5
  206.7 5.66 5
  206.8 6.28 6
  206.9 7.98 7
  207.0 10.41 10
  207.1 11.79 11
  207.2 10.73 10
  207.3 7.59 7
  207.4 4.02 4
  214.5 3.33 3
  214.6 4.7 4
  214.7 7.11 7
  214.8 10.32 10
  214.9 13.63 13
  215.0 16.01 15
  215.1 16.51 16
  215.2 14.69 14
  215.3 10.9 10
  215.4 6.25 6
  215.5 2.44 2
  224.6 2.01 2
  224.7 3.54 3
  224.8 5.72 5
  224.9 7.63 7
  225.0 7.86 7
  232.5 3.77 3
  232.6 5.39 5
  232.7 10.81 10
  232.8 17.58 17
  232.9 22.3 22
  233.0 24.28 24
  233.1 25.16 25
  233.2 25.24 25
  233.3 22.29 22
  233.4 15.15 15
  233.5 6.66 6
  233.6 1.09 1
  242.5 2.2 2
  242.6 4.21 4
  242.7 7.72 7
  242.8 12.17 12
  242.9 15.27 15
  243.0 14.9 14
  243.1 11.4 11
  243.2 7.05 7
  243.3 3.68 3
  250.7 2.34 2
  250.8 3.68 3
  250.9 6.05 6
  251.0 7.82 7
  251.1 7.39 7
  251.2 5.0 4
  251.3 2.36 2
  260.5 3.4 3
  260.6 4.44 4
  260.7 8.53 8
  260.8 17.26 17
  260.9 28.54 28
  261.0 36.79 36
  261.1 37.58 37
  261.2 30.97 30
  261.3 20.21 20
  261.4 9.42 9
  261.5 1.81 1
  278.2 1.3 1
  278.3 2.23 2
  278.4 4.51 4
  278.5 9.47 9
  278.6 17.51 17
  278.7 28.35 28
  278.8 42.97 42
  278.9 62.33 62
  279.0 82.79 82
  279.1 95.59 95
  279.2 92.71 92
  279.3 72.72 72
  279.4 42.57 42
  279.5 14.53 14
  279.6 1.3 1
  296.5 1.36 1
  296.6 3.29 3
  296.7 7.36 7
  296.8 13.55 13
  296.9 19.66 19
  297.0 23.77 23
  297.1 25.33 25
  297.2 24.22 24
  297.3 19.84 19
  297.4 12.53 12
  297.5 5.19 5
  297.6 0.62 0
//