MassBank Record: NGA00449



 Centaurepensin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00449
RECORD_TITLE: Centaurepensin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: Centaurepensin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C19H24Cl2O7 CH$EXACT_MASS: 435.30493000000007 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: PUBCHEM CID:90628 CH$LINK: INCHIKEY NUVAJKJDTZTFLK-VIAULTQHSA-N
AC$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$SPLASH: splash10-0ufr-0090000000-22536c77b18653e6be0e PK$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 //