MassBank Record: NGA00450



 Centaurepensin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00450
RECORD_TITLE: Centaurepensin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0ufr-0190000000-ab02367274e8ce819b56 PK$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 //