MassBank Record: NGA00045



 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+NH4]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00045
RECORD_TITLE: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+NH4]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Labdane diterpenoids

CH$NAME: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C20H32O5 CH$EXACT_MASS: 352.47504000000004 CH$SMILES: C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@]12CC1(COC(=O)C1)CO2 CH$IUPAC: InChI=1S/C20H32O5/c1-13-4-5-14-17(2,10-21)15(22)6-7-18(14,3)20(13)9-19(12-25-20)8-16(23)24-11-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14?,15+,17+,18+,19?,20-/m1/s1 CH$LINK: INCHIKEY QHYFPLAXWXWDJP-GNQMFGHGSA-N
AC$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+NH4]+
PK$SPLASH: splash10-001i-0900000000-bffb579d1c0c7a989678 PK$NUM_PEAK: 183 PK$PEAK: m/z int. rel.int. 68.5 1.13 1 68.6 2.8 2 68.7 5.03 5 68.8 7.0 6 68.9 7.9 7 69.0 7.42 7 69.1 5.83 5 69.2 3.75 3 80.7 1.96 1 80.8 4.64 4 80.9 7.72 7 81.0 9.28 9 81.1 8.11 8 81.2 5.01 5 81.3 1.97 1 104.9 1.51 1 105.0 3.12 3 105.1 4.78 4 105.2 5.25 5 105.3 4.06 4 106.8 4.46 4 106.9 6.03 6 107.0 8.06 8 107.1 9.38 9 107.2 8.57 8 107.3 5.63 5 107.4 2.27 2 108.9 2.27 2 109.0 4.08 4 109.1 6.15 6 109.2 7.2 7 109.3 6.2 6 109.4 3.59 3 118.6 1.25 1 118.7 3.59 3 118.8 6.4 6 118.9 7.95 7 119.0 7.36 7 119.1 5.43 5 119.2 3.5 3 120.8 2.91 2 120.9 4.28 4 121.0 5.75 5 121.1 6.3 6 121.2 5.24 5 121.3 3.11 3 132.4 2.61 2 132.5 4.26 4 132.6 7.41 7 132.7 13.21 13 132.8 21.54 21 132.9 29.69 29 133.0 34.32 34 133.1 36.02 35 133.2 37.85 37 133.3 38.14 38 133.4 31.07 31 133.5 16.58 16 133.6 3.17 3 148.6 1.54 1 148.7 3.73 3 148.8 8.74 8 148.9 16.72 16 149.0 25.82 25 149.1 32.54 32 149.2 33.54 33 149.3 27.76 27 149.4 17.46 17 149.5 7.39 7 149.6 1.19 1 158.6 1.78 1 158.7 4.06 4 158.8 7.77 7 158.9 12.04 12 159.0 14.79 14 159.1 14.08 14 159.2 10.16 10 159.3 5.46 5 159.4 2.09 2 162.6 2.47 2 162.7 3.79 3 162.8 5.92 5 162.9 8.47 8 163.0 10.27 10 163.1 10.05 10 163.2 7.59 7 163.3 4.08 4 172.7 2.75 2 172.8 4.77 4 172.9 8.14 8 173.0 11.87 11 173.1 14.3 14 173.2 13.76 13 173.3 10.04 10 173.4 5.03 5 173.5 1.28 1 180.1 1.67 1 180.2 3.24 3 180.3 5.68 5 180.4 7.51 7 180.5 7.82 7 180.6 9.6 9 180.7 18.91 18 180.8 38.79 38 180.9 64.87 64 181.0 87.89 87 181.1 99.98 99 181.2 97.47 97 181.3 80.1 80 181.4 51.88 51 181.5 22.55 22 181.6 3.1 3 182.7 0.99 0 182.8 2.68 2 182.9 5.37 5 183.0 7.59 7 183.1 7.79 7 183.2 6.0 5 183.3 3.66 3 186.5 1.15 1 186.6 2.37 2 186.7 5.91 5 186.8 11.14 11 186.9 15.45 15 187.0 16.43 16 187.1 14.03 14 187.2 9.9 9 187.3 5.54 5 187.4 2.01 2 196.8 3.42 3 196.9 5.35 5 197.0 7.0 6 197.1 7.77 7 197.2 7.22 7 197.3 5.35 5 197.4 2.94 2 198.6 1.31 1 198.7 2.9 2 198.8 5.5 5 198.9 8.15 8 199.0 9.11 9 199.1 7.68 7 199.2 5.1 5 199.3 3.08 3 238.8 4.36 4 238.9 6.88 6 239.0 9.85 9 239.1 11.88 11 239.2 11.38 11 239.3 8.09 8 239.4 3.81 3 258.8 1.93 1 258.9 4.6 4 259.0 7.39 7 259.1 8.39 8 259.2 6.99 6 259.3 4.55 4 298.8 2.49 2 298.9 3.91 3 299.0 5.47 5 299.1 6.62 6 299.2 7.07 7 299.3 6.51 6 299.4 4.79 4 299.5 2.47 2 304.7 2.13 2 304.8 3.83 3 304.9 5.5 5 305.0 6.38 6 305.1 6.33 6 305.2 5.8 5 305.3 5.18 5 305.4 4.35 4 305.5 3.12 3 316.6 0.75 0 316.7 2.68 2 316.8 5.43 5 316.9 7.42 7 317.0 7.63 7 317.1 6.8 6 317.2 6.08 6 317.3 5.45 5 317.4 4.15 4 //