ACCESSION: MSBNK-RIKEN_NPDepo-NGA00449
RECORD_TITLE: Centaurepensin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0ufr-0090000000-22536c77b18653e6be0e
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  168.8 1.99 1
  168.9 3.75 3
  169.0 6.39 6
  169.1 8.41 8
  169.2 8.1 8
  169.3 5.46 5
  169.4 2.33 2
  200.2 1.75 1
  200.3 4.14 4
  200.4 7.17 7
  200.5 10.0 9
  200.6 14.91 14
  200.7 28.49 28
  200.8 53.25 53
  200.9 81.05 80
  201.0 98.47 98
  201.1 99.98 99
  201.2 89.38 89
  201.3 70.38 70
  201.4 44.73 44
  201.5 18.66 18
  201.6 2.18 2
  232.6 2.33 2
  232.7 3.75 3
  232.8 5.71 5
  232.9 8.02 8
  233.0 10.04 10
  233.1 10.66 10
  233.2 9.1 9
  233.3 5.86 5
  233.4 2.65 2
  260.5 1.89 1
  260.6 3.51 3
  260.7 6.94 6
  260.8 10.95 10
  260.9 14.11 14
  261.0 15.75 15
  261.1 15.18 15
  261.2 11.72 11
  261.3 6.35 6
  261.4 1.74 1
  278.4 3.34 3
  278.5 7.34 7
  278.6 18.22 18
  278.7 37.24 37
  278.8 59.79 59
  278.9 77.19 77
  279.0 84.85 84
  279.1 85.69 85
  279.2 81.99 81
  279.3 69.38 69
  279.4 45.15 45
  279.5 18.01 17
  279.6 0.95 0
  296.5 3.5 3
  296.6 5.04 5
  296.7 9.21 9
  296.8 15.43 15
  296.9 21.56 21
  297.0 26.83 26
  297.1 31.51 31
  297.2 33.86 33
  297.3 30.34 30
  297.4 20.42 20
  297.5 8.75 8
  297.6 1.32 1
  434.5 2.02 2
  434.6 4.35 4
  434.7 7.57 7
  434.8 11.06 11
  434.9 14.41 14
  435.0 17.64 17
  435.1 20.45 20
  435.2 21.44 21
  435.3 18.76 18
  435.4 12.42 12
  435.5 5.22 5
//