MassBank Record: NGA01319



 Vulgarin; 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: NGA01319
RECORD_TITLE: Vulgarin; 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$NAME: Vulgarin CH$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$SPLASH: splash10-00di-0950000000-91aff85725aa01497e52 PK$NUM_PEAK: 250 PK$PEAK: m/z int. rel.int. 68.5 3.05 3 68.6 4.07 4 68.7 5.33 5 68.8 7.11 7 68.9 9.0 8 69.0 9.92 9 69.1 8.98 8 69.2 6.35 6 69.3 3.21 3 82.6 1.29 1 82.7 2.69 2 82.8 4.66 4 82.9 6.48 6 83.0 7.15 7 83.1 6.26 6 83.2 4.38 4 83.3 2.54 2 104.9 3.79 3 105.0 5.16 5 105.1 7.57 7 105.2 8.98 8 105.3 7.75 7 105.4 4.59 4 105.5 1.63 1 118.6 1.59 1 118.7 3.36 3 118.8 5.54 5 118.9 7.1 7 119.0 7.66 7 119.1 7.97 7 119.2 8.28 8 119.3 7.53 7 119.4 5.09 5 119.5 2.18 2 120.9 5.32 5 121.0 6.3 6 121.1 7.79 7 121.2 9.19 9 121.3 9.08 9 121.4 6.76 6 121.5 3.34 3 130.6 1.77 1 130.7 3.65 3 130.8 5.79 5 130.9 7.72 7 131.0 9.22 9 131.1 9.92 9 131.2 9.3 9 131.3 7.15 7 131.4 4.11 4 132.4 0.91 0 132.5 4.2 4 132.6 10.21 10 132.7 19.47 19 132.8 31.95 31 132.9 45.61 45 133.0 56.7 56 133.1 62.72 62 133.2 63.86 63 133.3 59.63 59 133.4 47.42 47 133.5 27.91 27 133.6 8.8 8 133.7 0.0 0 144.5 2.12 2 144.6 3.87 3 144.7 7.05 7 144.8 11.35 11 144.9 15.37 15 145.0 17.87 17 145.1 18.72 18 145.2 18.11 18 145.3 15.5 15 145.4 10.63 10 145.5 5.05 5 145.6 1.17 1 148.4 1.38 1 148.5 2.8 2 148.6 4.04 4 148.7 4.53 4 148.8 4.92 4 148.9 6.35 6 149.0 8.44 8 149.1 9.25 9 149.2 7.76 7 149.3 5.06 5 149.4 2.76 2 150.5 0.99 0 150.6 2.31 2 150.7 4.08 4 150.8 5.9 5 150.9 7.05 7 151.0 6.82 6 151.1 5.58 5 151.2 4.62 4 151.3 4.41 4 151.4 3.95 3 151.5 2.52 2 158.7 1.31 1 158.8 4.74 4 158.9 11.3 11 159.0 17.99 17 159.1 21.43 21 159.2 20.79 20 159.3 17.32 17 159.4 12.04 12 159.5 6.01 6 159.6 1.36 1 160.6 2.17 2 160.7 4.12 4 160.8 5.57 5 160.9 6.32 6 161.0 7.06 7 161.1 7.97 7 161.2 8.07 8 161.3 6.53 6 161.4 3.88 3 162.5 1.17 1 162.6 2.83 2 162.7 4.85 4 162.8 5.98 5 162.9 5.48 5 163.0 4.18 4 163.1 3.65 3 163.2 4.47 4 163.3 5.46 5 163.4 5.08 5 163.5 3.21 3 172.2 2.28 2 172.3 3.86 3 172.4 6.43 6 172.5 9.98 9 172.6 14.45 14 172.7 20.42 20 172.8 31.29 31 172.9 50.84 50 173.0 75.68 75 173.1 94.9 94 173.2 100.0 99 173.3 90.24 90 173.4 68.5 68 173.5 39.57 39 173.6 12.94 12 173.7 0.49 0 176.5 1.42 1 176.6 2.9 2 176.7 5.03 5 176.8 7.72 7 176.9 10.79 10 177.0 13.81 13 177.1 16.14 16 177.2 17.03 17 177.3 15.62 15 177.4 11.61 11 177.5 6.23 6 177.6 1.85 1 182.6 0.59 0 182.7 4.63 4 182.8 10.77 10 182.9 15.45 15 183.0 16.18 16 183.1 14.24 14 183.2 12.5 12 183.3 11.52 11 183.4 9.44 9 183.5 5.52 5 183.6 1.63 1 188.7 1.61 1 188.8 3.12 3 188.9 4.62 4 189.0 5.49 5 189.1 5.42 5 189.2 4.48 4 189.3 3.02 3 190.5 1.27 1 190.6 3.33 3 190.7 5.77 5 190.8 8.12 8 190.9 11.34 11 191.0 16.27 16 191.1 21.58 21 191.2 24.88 24 191.3 24.89 24 191.4 21.3 21 191.5 14.38 14 191.6 6.33 6 191.7 0.81 0 200.3 0.16 0 200.4 2.41 2 200.5 7.08 7 200.6 13.2 13 200.7 20.06 20 200.8 28.8 28 200.9 40.0 39 201.0 50.81 50 201.1 57.2 57 201.2 58.46 58 201.3 55.75 55 201.4 47.69 47 201.5 32.59 32 201.6 14.47 14 201.7 1.65 1 218.4 1.41 1 218.5 3.05 3 218.6 5.78 5 218.7 10.61 10 218.8 19.04 19 218.9 32.24 32 219.0 47.42 47 219.1 58.64 58 219.2 62.42 62 219.3 59.1 59 219.4 48.67 48 219.5 31.26 31 219.6 12.2 12 219.7 0.25 0 228.7 1.52 1 228.8 2.95 2 228.9 4.65 4 229.0 6.64 6 229.1 9.08 9 229.2 11.24 11 229.3 11.43 11 229.4 8.75 8 229.5 4.52 4 246.5 2.53 2 246.6 4.61 4 246.7 7.34 7 246.8 11.82 11 246.9 19.28 19 247.0 27.78 27 247.1 32.85 32 247.2 31.47 31 247.3 24.47 24 247.4 15.01 14 247.5 6.41 6 247.6 1.53 1 264.5 2.94 2 264.6 3.59 3 264.7 6.0 5 264.8 11.04 11 264.9 17.34 17 265.0 22.45 22 265.1 24.92 24 265.2 24.84 24 265.3 22.72 22 265.4 18.43 18 265.5 11.97 11 265.6 5.21 5 265.7 0.66 0 //