MassBank Record: NGA01318



 Vulgarin; 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: NGA01318
RECORD_TITLE: Vulgarin; 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$NAME: Vulgarin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C15H20O4 CH$EXACT_MASS: 264.32425 CH$SMILES: C[C@@H]1C(=O)O[C@H]2C1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21 CH$IUPAC: InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9?,11-,12+,14-,15+/m0/s1 CH$LINK: CAS 3162-56-9 CH$LINK: PUBCHEM CID:85062 CH$LINK: INCHIKEY NGPDZEACIWDCKX-HWGYWFPYSA-N
AC$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$SPLASH: splash10-00e9-1920000000-2df043f98f445a773d6a PK$NUM_PEAK: 331 PK$PEAK: m/z int. rel.int. 68.5 3.82 3 68.6 5.27 5 68.7 8.82 8 68.8 13.89 13 68.9 18.96 18 69.0 22.8 22 69.1 24.31 24 69.2 21.95 21 69.3 15.36 15 69.4 7.21 7 69.5 1.76 1 82.6 2.98 2 82.7 4.29 4 82.8 6.39 6 82.9 8.94 8 83.0 10.37 10 83.1 9.36 9 83.2 6.57 6 83.3 3.77 3 92.6 2.7 2 92.7 5.23 5 92.8 9.29 9 92.9 12.46 12 93.0 13.11 13 93.1 12.03 12 93.2 10.52 10 93.3 8.57 8 93.4 5.77 5 93.5 2.82 2 96.5 2.35 2 96.6 4.16 4 96.7 5.94 5 96.8 7.17 7 96.9 8.28 8 97.0 9.78 9 97.1 10.81 10 97.2 9.73 9 97.3 6.4 6 97.4 2.68 2 104.6 3.16 3 104.7 4.1 4 104.8 6.19 6 104.9 10.18 10 105.0 14.96 14 105.1 17.64 17 105.2 16.3 16 105.3 11.95 11 105.4 7.11 7 105.5 3.39 3 106.5 2.45 2 106.6 3.57 3 106.7 4.62 4 106.8 5.51 5 106.9 6.37 6 107.0 7.18 7 107.1 7.44 7 107.2 6.64 6 107.3 5.0 4 107.4 3.31 3 118.4 0.27 0 118.5 1.62 1 118.6 4.69 4 118.7 8.16 8 118.8 10.41 10 118.9 11.58 11 119.0 13.25 13 119.1 15.77 15 119.2 17.02 17 119.3 14.74 14 119.4 9.42 9 119.5 4.02 4 120.6 2.25 2 120.7 4.65 4 120.8 7.31 7 120.9 9.49 9 121.0 12.28 12 121.1 15.75 15 121.2 17.11 17 121.3 14.09 14 121.4 8.23 8 121.5 3.15 3 130.5 3.33 3 130.6 4.01 4 130.7 6.47 6 130.8 11.02 11 130.9 15.19 15 131.0 16.05 16 131.1 13.71 13 131.2 10.67 10 131.3 8.09 8 131.4 5.27 5 131.5 2.19 2 132.3 1.83 1 132.4 3.2 3 132.5 6.12 6 132.6 12.47 12 132.7 23.67 23 132.8 38.91 38 132.9 54.91 54 133.0 68.33 68 133.1 77.64 77 133.2 81.19 81 133.3 75.03 74 133.4 56.58 56 133.5 30.73 30 133.6 8.51 8 133.7 0.09 0 134.8 4.0 3 134.9 4.89 4 135.0 5.65 5 135.1 7.03 7 135.2 8.77 8 135.3 9.09 9 135.4 6.85 6 135.5 3.3 3 144.2 1.3 1 144.3 2.63 2 144.4 5.93 5 144.5 9.7 9 144.6 14.21 14 144.7 20.57 20 144.8 28.2 28 144.9 33.97 33 145.0 36.93 36 145.1 40.25 40 145.2 45.17 45 145.3 46.41 46 145.4 38.08 38 145.5 22.08 22 145.6 7.64 7 145.7 0.17 0 148.7 3.42 3 148.8 5.23 5 148.9 7.51 7 149.0 9.32 9 149.1 9.78 9 149.2 8.66 8 149.3 6.42 6 149.4 3.86 3 150.5 2.47 2 150.6 3.58 3 150.7 4.87 4 150.8 6.04 6 150.9 6.4 6 151.0 5.72 5 151.1 4.66 4 151.2 3.78 3 151.3 2.94 2 151.4 1.91 1 151.5 0.99 0 151.6 0.54 0 151.7 0.48 0 151.8 0.55 0 151.9 0.58 0 152.0 0.58 0 152.1 0.57 0 152.2 0.56 0 152.3 0.57 0 152.4 0.59 0 152.5 0.65 0 152.6 0.7 0 152.7 0.72 0 152.8 0.71 0 152.9 0.69 0 153.0 0.66 0 153.1 0.68 0 153.2 0.89 0 153.3 1.27 1 153.4 1.5 1 153.5 1.36 1 153.6 0.96 0 153.7 0.63 0 153.8 0.53 0 153.9 0.57 0 154.0 0.63 0 154.1 0.7 0 154.2 0.86 0 154.3 1.01 1 154.4 0.97 0 154.5 0.97 0 154.6 1.73 1 154.7 3.51 3 154.8 5.41 5 154.9 6.01 6 155.0 4.81 4 155.1 2.74 2 158.0 3.0 2 158.1 4.89 4 158.2 6.91 6 158.3 7.2 7 158.4 5.6 5 158.5 4.12 4 158.6 5.04 5 158.7 9.41 9 158.8 16.71 16 158.9 24.74 24 159.0 30.44 30 159.1 31.88 31 159.2 29.31 29 159.3 23.93 23 159.4 16.65 16 159.5 8.87 8 159.6 2.79 2 160.7 3.53 3 160.8 5.1 5 160.9 7.1 7 161.0 9.19 9 161.1 10.63 10 161.2 10.51 10 161.3 8.69 8 161.4 5.96 5 161.5 3.31 3 162.6 1.09 1 162.7 4.03 4 162.8 9.47 9 162.9 15.11 15 163.0 17.75 17 163.1 15.81 15 163.2 10.64 10 163.3 5.17 5 163.4 1.62 1 172.1 2.6 2 172.2 4.75 4 172.3 8.64 8 172.4 12.18 12 172.5 13.38 13 172.6 14.84 14 172.7 22.22 22 172.8 38.17 38 172.9 59.8 59 173.0 80.8 80 173.1 95.23 95 173.2 100.0 99 173.3 93.88 93 173.4 75.38 75 173.5 46.4 46 173.6 17.1 17 173.7 0.79 0 176.6 2.58 2 176.7 3.82 3 176.8 8.02 8 176.9 16.19 16 177.0 24.59 24 177.1 27.63 27 177.2 24.32 24 177.3 18.45 18 177.4 12.93 12 177.5 7.76 7 177.6 3.13 3 182.7 3.64 3 182.8 5.81 5 182.9 11.06 11 183.0 18.57 18 183.1 24.49 24 183.2 24.96 24 183.3 20.09 20 183.4 13.19 13 183.5 6.99 6 183.6 2.52 2 188.7 1.28 1 188.8 3.46 3 188.9 5.75 5 189.0 6.48 6 189.1 5.31 5 189.2 3.41 3 190.5 1.06 1 190.6 2.39 2 190.7 5.73 5 190.8 12.22 12 190.9 20.98 20 191.0 28.41 28 191.1 30.61 30 191.2 26.95 26 191.3 20.08 20 191.4 12.86 12 191.5 6.72 6 191.6 2.16 2 200.1 0.34 0 200.2 2.08 2 200.3 5.54 5 200.4 8.65 8 200.5 9.01 9 200.6 7.96 7 200.7 11.07 11 200.8 22.39 22 200.9 38.97 38 201.0 52.85 52 201.1 58.89 58 201.2 58.34 58 201.3 53.67 53 201.4 43.74 43 201.5 27.73 27 201.6 10.76 10 201.7 0.49 0 218.6 1.4 1 218.7 4.87 4 218.8 11.45 11 218.9 19.24 19 219.0 25.01 24 219.1 27.16 27 219.2 25.95 25 219.3 21.93 21 219.4 15.59 15 219.5 8.45 8 219.6 2.91 2 228.6 0.73 0 228.7 2.56 2 228.8 5.41 5 228.9 8.08 8 229.0 9.35 9 229.1 8.8 8 229.2 6.72 6 229.3 3.88 3 246.7 1.23 1 246.8 3.23 3 246.9 5.83 5 247.0 7.49 7 247.1 7.14 7 247.2 5.28 5 247.3 3.21 3 264.6 1.41 1 264.7 3.21 3 264.8 5.87 5 264.9 7.74 7 265.0 7.93 7 265.1 7.76 7 265.2 8.84 8 265.3 10.12 10 265.4 9.02 9 265.5 5.29 5 265.6 1.53 1 //