MassBank Record: NGA01320



 Vulgarin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01320
RECORD_TITLE: Vulgarin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014i-0490000000-b174b5094af92fc5c905 PK$NUM_PEAK: 155 PK$PEAK: m/z int. rel.int. 132.3 0.58 0 132.4 2.11 2 132.5 5.0 4 132.6 8.6 8 132.7 12.75 12 132.8 18.05 18 132.9 24.37 24 133.0 29.76 29 133.1 32.18 32 133.2 31.34 31 133.3 27.57 27 133.4 20.64 20 133.5 11.46 11 133.6 3.3 3 144.7 2.08 2 144.8 3.71 3 144.9 5.97 5 145.0 8.17 8 145.1 9.31 9 145.2 8.71 8 145.3 6.66 6 145.4 4.1 4 145.5 1.93 1 151.0 2.85 2 151.1 4.58 4 151.2 6.31 6 151.3 6.52 6 151.4 4.71 4 151.5 2.1 2 158.8 2.18 2 158.9 3.52 3 159.0 5.2 5 159.1 6.54 6 159.2 6.78 6 159.3 5.75 5 159.4 3.91 3 159.5 2.03 2 172.3 1.56 1 172.4 3.47 3 172.5 5.11 5 172.6 7.28 7 172.7 12.84 12 172.8 23.37 23 172.9 35.31 35 173.0 43.12 43 173.1 45.37 45 173.2 44.38 44 173.3 40.45 40 173.4 31.24 31 173.5 17.52 17 173.6 5.01 5 173.7 0.13 0 176.5 0.93 0 176.6 3.01 3 176.7 5.59 5 176.8 7.33 7 176.9 7.86 7 177.0 7.92 7 177.1 8.14 8 177.2 8.55 8 177.3 8.68 8 177.4 7.73 7 177.5 5.3 5 177.6 2.29 2 182.9 3.68 3 183.0 5.21 5 183.1 6.91 6 183.2 7.55 7 183.3 6.4 6 183.4 3.92 3 190.6 1.93 1 190.7 3.4 3 190.8 6.1 6 190.9 9.54 9 191.0 12.37 12 191.1 13.78 13 191.2 13.88 13 191.3 12.6 12 191.4 9.5 9 191.5 5.16 5 191.6 1.53 1 200.3 1.44 1 200.4 2.83 2 200.5 4.12 4 200.6 5.54 5 200.7 8.55 8 200.8 14.38 14 200.9 22.48 22 201.0 30.79 30 201.1 37.11 37 201.2 39.55 39 201.3 36.39 36 201.4 27.26 27 201.5 14.95 14 201.6 4.74 4 204.9 2.19 2 205.0 3.56 3 205.1 5.57 5 205.2 6.76 6 205.3 5.79 5 205.4 3.28 3 218.4 1.24 1 218.5 3.09 3 218.6 6.1 6 218.7 10.5 10 218.8 17.25 17 218.9 27.42 27 219.0 39.75 39 219.1 49.72 49 219.2 52.96 52 219.3 48.84 48 219.4 39.36 39 219.5 26.52 26 219.6 12.98 12 219.7 2.97 2 228.7 1.65 1 228.8 3.95 3 228.9 6.59 6 229.0 8.26 8 229.1 8.47 8 229.2 7.79 7 229.3 6.75 6 229.4 5.22 5 229.5 3.24 3 246.4 1.38 1 246.5 2.49 2 246.6 4.45 4 246.7 8.82 8 246.8 15.89 15 246.9 24.27 24 247.0 31.6 31 247.1 36.18 36 247.2 37.44 37 247.3 34.82 34 247.4 27.52 27 247.5 16.46 16 247.6 5.62 5 247.7 0.2 0 264.2 0.92 0 264.3 2.81 2 264.4 6.69 6 264.5 11.2 11 264.6 14.91 14 264.7 19.85 19 264.8 31.19 31 264.9 51.14 51 265.0 74.19 74 265.1 91.67 91 265.2 100.0 99 265.3 99.66 99 265.4 88.22 88 265.5 62.93 62 265.6 30.5 30 265.7 5.66 5 265.8 0.0 0 //