MassBank Record: NGA01317



 Vulgarin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01317
RECORD_TITLE: Vulgarin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-008a-2900000000-8f9295ab4934fedb0ae8 PK$NUM_PEAK: 414 PK$PEAK: m/z int. rel.int. 54.6 4.11 4 54.7 5.71 5 54.8 10.74 10 54.9 17.03 17 55.0 20.61 20 55.1 19.46 19 55.2 14.88 14 55.3 9.54 9 55.4 5.26 5 68.2 2.83 2 68.3 4.94 4 68.4 6.96 6 68.5 8.49 8 68.6 11.13 11 68.7 17.76 17 68.8 30.66 30 68.9 49.6 49 69.0 68.89 68 69.1 77.85 77 69.2 69.44 69 69.3 48.41 48 69.4 26.68 26 69.5 12.25 12 69.6 4.29 4 80.7 2.68 2 80.8 4.23 4 80.9 6.61 6 81.0 10.09 10 81.1 13.6 13 81.2 14.42 14 81.3 11.05 11 81.4 5.53 5 82.8 3.68 3 82.9 4.71 4 83.0 7.17 7 83.1 10.54 10 83.2 12.47 12 83.3 11.21 11 83.4 7.53 7 83.5 3.75 3 90.2 2.45 2 90.3 3.87 3 90.4 5.69 5 90.5 8.07 8 90.6 10.61 10 90.7 12.14 12 90.8 12.95 12 90.9 15.85 15 91.0 22.24 22 91.1 28.7 28 91.2 29.99 29 91.3 24.52 24 91.4 15.3 15 91.5 6.64 6 91.6 1.37 1 92.4 2.38 2 92.5 5.9 5 92.6 11.82 11 92.7 17.04 17 92.8 19.31 19 92.9 19.64 19 93.0 20.8 20 93.1 24.23 24 93.2 27.87 27 93.3 27.25 27 93.4 20.13 20 93.5 9.83 9 93.6 2.17 2 94.3 2.34 2 94.4 4.02 4 94.5 5.46 5 94.6 6.05 6 94.7 6.38 6 94.8 6.96 6 94.9 7.69 7 95.0 8.03 8 95.1 7.6 7 95.2 6.53 6 95.3 5.18 5 96.5 1.63 1 96.6 3.56 3 96.7 8.01 8 96.8 14.42 14 96.9 19.86 19 97.0 21.58 21 97.1 20.21 20 97.2 18.21 18 97.3 15.88 15 97.4 11.67 11 97.5 6.05 6 104.2 2.22 2 104.3 4.73 4 104.4 7.64 7 104.5 10.76 10 104.6 16.33 16 104.7 25.91 25 104.8 37.75 37 104.9 47.96 47 105.0 54.48 54 105.1 58.13 58 105.2 58.68 58 105.3 52.41 52 105.4 37.0 36 105.5 17.5 17 105.6 3.2 3 106.4 2.51 2 106.5 5.42 5 106.6 8.81 8 106.7 12.21 12 106.8 15.49 15 106.9 18.37 18 107.0 20.64 20 107.1 22.01 21 107.2 21.1 21 107.3 16.52 16 107.4 9.53 9 107.5 3.66 3 108.6 2.11 2 108.7 4.18 4 108.8 6.78 6 108.9 8.54 8 109.0 8.34 8 109.1 6.52 6 116.3 3.53 3 116.4 5.04 5 116.5 6.69 6 116.6 8.3 8 116.7 10.03 10 116.8 12.12 12 116.9 14.5 14 117.0 17.09 17 117.1 20.13 20 117.2 23.05 23 117.3 23.5 23 117.4 19.17 19 117.5 11.15 11 117.6 3.82 3 118.1 1.87 1 118.2 3.77 3 118.3 6.27 6 118.4 8.28 8 118.5 9.05 9 118.6 8.98 8 118.7 9.65 9 118.8 12.64 12 118.9 17.94 17 119.0 24.32 24 119.1 30.1 30 119.2 32.62 32 119.3 28.59 28 119.4 18.14 18 119.5 6.76 6 119.6 0.67 0 120.5 3.36 3 120.6 4.88 4 120.7 7.2 7 120.8 11.36 11 120.9 16.92 16 121.0 21.49 21 121.1 23.04 23 121.2 21.84 21 121.3 19.02 19 121.4 14.57 14 121.5 8.63 8 121.6 3.26 3 122.6 1.45 1 122.7 3.67 3 122.8 7.4 7 122.9 10.61 10 123.0 11.01 10 123.1 8.62 8 123.2 5.66 5 128.6 3.83 3 128.7 6.43 6 128.8 10.95 10 128.9 15.63 15 129.0 17.76 17 129.1 16.7 16 129.2 13.97 13 129.3 10.71 10 130.2 3.71 3 130.3 8.17 8 130.4 13.49 13 130.5 18.51 18 130.6 24.04 24 130.7 31.79 31 130.8 41.12 41 130.9 48.17 48 131.0 49.77 49 131.1 46.64 46 131.2 40.41 40 131.3 30.5 30 131.4 17.16 17 131.5 5.07 5 132.3 1.3 1 132.4 3.62 3 132.5 8.15 8 132.6 15.85 15 132.7 29.49 29 132.8 48.23 48 132.9 67.69 67 133.0 84.02 83 133.1 95.92 95 133.2 100.0 99 133.3 89.58 89 133.4 63.48 63 133.5 31.83 31 133.6 8.59 8 133.7 0.5 0 134.7 6.29 6 134.8 6.84 6 134.9 11.92 11 135.0 19.95 19 135.1 25.07 25 135.2 24.05 24 135.3 19.0 18 135.4 12.92 12 135.5 7.02 7 135.6 2.27 2 143.7 3.26 3 143.8 5.75 5 143.9 8.21 8 144.0 9.49 9 144.1 9.62 9 144.2 10.15 10 144.3 11.77 11 144.4 12.47 12 144.5 11.25 11 144.6 12.52 12 144.7 24.4 24 144.8 46.96 46 144.9 69.64 69 145.0 81.91 81 145.1 83.41 83 145.2 79.69 79 145.3 71.85 71 145.4 56.55 56 145.5 34.58 34 145.6 13.64 13 145.7 1.26 1 146.4 4.21 4 146.5 6.13 6 146.6 8.81 8 146.7 10.43 10 146.8 10.08 10 146.9 8.65 8 148.6 2.59 2 148.7 4.61 4 148.8 8.58 8 148.9 14.25 14 149.0 19.67 19 149.1 21.27 21 149.2 17.08 17 149.3 9.72 9 149.4 3.98 3 152.6 0.74 0 152.7 2.28 2 152.8 5.99 5 152.9 9.86 9 153.0 10.65 10 153.1 7.89 7 153.2 4.47 4 154.3 0.87 0 154.4 2.59 2 154.5 6.75 6 154.6 12.0 11 154.7 16.36 16 154.8 20.23 20 154.9 25.47 25 155.0 30.76 30 155.1 31.13 31 155.2 24.1 24 155.3 13.54 13 155.4 5.3 5 156.5 3.38 3 156.6 5.41 5 156.7 7.72 7 156.8 9.72 9 156.9 11.13 11 157.0 11.92 11 157.1 11.79 11 157.2 10.37 10 157.3 8.3 8 157.6 4.76 4 157.7 7.24 7 157.8 15.84 15 157.9 28.32 28 158.0 36.77 36 158.1 35.04 35 158.2 24.92 24 158.3 13.56 13 158.6 7.57 7 158.7 12.99 12 158.8 22.59 22 158.9 33.14 33 159.0 40.97 40 159.1 44.05 44 159.2 41.93 41 159.3 34.16 34 159.4 21.76 21 159.5 9.25 9 159.6 1.63 1 160.7 3.1 3 160.8 4.75 4 160.9 6.91 6 161.0 8.63 8 161.1 9.0 8 161.2 8.09 8 161.3 6.65 6 161.4 5.08 5 162.7 2.16 2 162.8 4.8 4 162.9 10.25 10 163.0 18.26 18 163.1 25.38 25 163.2 26.04 26 163.3 18.51 18 163.4 7.98 7 163.5 1.25 1 167.6 2.61 2 167.7 5.6 5 167.8 9.52 9 167.9 12.74 12 168.0 13.37 13 168.1 10.76 10 168.2 6.6 6 171.6 3.5 3 171.7 7.41 7 171.8 10.6 10 171.9 11.34 11 172.0 10.09 10 172.1 8.2 8 172.2 6.5 6 172.5 2.13 2 172.6 3.37 3 172.7 18.21 18 172.8 46.4 46 172.9 74.25 74 173.0 88.8 88 173.1 88.83 88 173.2 79.09 79 173.3 61.53 61 173.4 38.22 38 173.5 16.16 16 173.6 3.27 3 174.8 2.4 2 174.9 4.45 4 175.0 6.76 6 175.1 8.13 8 175.2 7.62 7 175.3 5.39 5 176.6 2.13 2 176.7 4.04 4 176.8 6.6 6 176.9 9.23 9 177.0 11.36 11 177.1 12.41 12 177.2 11.97 11 177.3 9.94 9 177.4 6.8 6 177.5 3.56 3 182.7 1.36 1 182.8 3.23 3 182.9 6.83 6 183.0 11.42 11 183.1 15.05 15 183.2 15.92 15 183.3 13.75 13 183.4 9.71 9 183.5 5.39 5 185.7 3.82 3 185.8 5.51 5 185.9 6.75 6 186.0 7.85 7 186.1 9.21 9 186.2 10.11 10 186.3 9.4 9 186.4 6.99 6 190.6 1.37 1 190.7 3.73 3 190.8 6.75 6 190.9 7.91 7 191.0 6.56 6 191.1 5.67 5 191.2 8.0 7 191.3 11.65 11 191.4 12.04 12 191.5 8.05 8 191.6 3.09 3 192.9 2.67 2 193.0 4.42 4 193.1 5.95 5 193.2 6.39 6 193.3 5.43 5 193.4 3.62 3 200.9 2.98 2 201.0 6.76 6 201.1 14.49 14 201.2 21.78 21 201.3 23.16 23 201.4 17.3 17 201.5 8.49 8 201.6 2.1 2 218.6 3.52 3 218.7 5.6 5 218.8 7.97 7 218.9 9.15 9 219.0 7.81 7 219.1 4.65 4 228.7 2.18 2 228.8 4.53 4 228.9 6.68 6 229.0 6.74 6 229.1 4.6 4 //