MassBank Record: NGA00451



 Centaurepensin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00451
RECORD_TITLE: Centaurepensin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0udi-1690000000-f98047922dc25f53e609 PK$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 //