MassBank Record: NGA01526



 Lagohirsin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01526
RECORD_TITLE: Lagohirsin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Lagochilin diterpenoids

CH$NAME: Lagohirsin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C20H32O5 CH$EXACT_MASS: 352.47504000000004 CH$SMILES: C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@]12CCC1(COC(=O)C1)O2 CH$IUPAC: InChI=1S/C20H32O5/c1-13-4-5-14-17(2,11-21)15(22)6-7-18(14,3)20(13)9-8-19(25-20)10-16(23)24-12-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14?,15+,17+,18+,19?,20-/m1/s1 CH$LINK: INCHIKEY XCEIXRWKIFQZDC-GNQMFGHGSA-N
AC$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+Na]+
PK$SPLASH: splash10-000i-0319000000-0fce5e4005dfa5e38981 PK$NUM_PEAK: 155 PK$PEAK: m/z int. rel.int. 132.4 2.34 2 132.5 3.5 3 132.6 4.67 4 132.7 6.32 6 132.8 9.24 9 132.9 12.66 12 133.0 14.88 14 133.1 14.63 14 133.2 12.17 12 133.3 8.7 8 133.4 5.18 5 133.5 2.2 2 148.6 0.19 0 148.7 1.41 1 148.8 4.88 4 148.9 10.09 10 149.0 14.9 14 149.1 16.95 16 149.2 15.63 15 149.3 12.29 12 149.4 8.54 8 149.5 5.13 5 149.6 2.46 2 158.9 2.32 2 159.0 4.39 4 159.1 6.8 6 159.2 8.0 7 159.3 6.8 6 159.4 3.87 3 172.6 2.47 2 172.7 4.12 4 172.8 6.69 6 172.9 8.54 8 173.0 8.98 8 173.1 9.53 9 173.2 11.05 11 173.3 11.52 11 173.4 8.84 8 173.5 4.26 4 180.5 2.23 2 180.6 2.86 2 180.7 5.92 5 180.8 11.88 11 180.9 17.97 17 181.0 21.5 21 181.1 22.46 22 181.2 21.81 21 181.3 18.98 18 181.4 13.37 13 181.5 6.69 6 181.6 1.79 1 186.5 1.66 1 186.6 3.18 3 186.7 6.03 6 186.8 9.04 9 186.9 10.63 10 187.0 10.99 10 187.1 11.99 11 187.2 14.25 14 187.3 15.54 15 187.4 13.23 13 187.5 7.77 7 187.6 2.42 2 238.6 1.76 1 238.7 4.13 4 238.8 6.89 6 238.9 8.08 8 239.0 6.91 6 239.1 5.1 5 239.2 4.79 4 239.3 5.7 5 239.4 5.65 5 239.5 3.7 3 258.8 1.26 1 258.9 2.73 2 259.0 4.22 4 259.1 4.8 4 259.2 4.23 4 259.3 2.97 2 276.7 2.06 2 276.8 3.05 3 276.9 4.62 4 277.0 7.86 7 277.1 12.36 12 277.2 15.09 15 277.3 13.07 13 277.4 7.31 7 277.5 1.88 1 298.5 0.12 0 298.6 1.43 1 298.7 4.48 4 298.8 9.3 9 298.9 15.51 15 299.0 20.4 20 299.1 20.58 20 299.2 16.88 16 299.3 13.85 13 299.4 12.98 12 299.5 10.95 10 299.6 6.01 6 299.7 1.15 1 304.7 2.76 2 304.8 4.08 4 304.9 6.86 6 305.0 10.84 10 305.1 14.84 14 305.2 18.01 17 305.3 19.59 19 305.4 17.99 17 305.5 12.42 12 305.6 5.27 5 305.7 0.68 0 316.4 0.97 0 316.5 3.31 3 316.6 6.3 6 316.7 9.43 9 316.8 14.78 14 316.9 25.09 25 317.0 39.68 39 317.1 54.44 54 317.2 65.31 65 317.3 68.93 68 317.4 61.72 61 317.5 43.31 43 317.6 20.63 20 317.7 3.79 3 334.3 0.11 0 334.4 1.81 1 334.5 5.9 5 334.6 11.62 11 334.7 18.5 18 334.8 28.56 28 334.9 44.75 44 335.0 66.55 66 335.1 87.8 87 335.2 99.98 99 335.3 96.97 96 335.4 77.82 77 335.5 48.01 47 335.6 18.62 18 335.7 0.72 0 369.5 1.42 1 369.6 3.5 3 369.7 6.58 6 369.8 12.47 12 369.9 23.28 23 370.0 38.22 38 370.1 52.34 52 370.2 60.82 60 370.3 63.1 63 370.4 60.22 60 370.5 50.65 50 370.6 33.47 33 370.7 14.05 14 370.8 1.26 1 //