MassBank Record: NGA00473



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

ACCESSION: NGA00473
RECORD_TITLE: Lagochilin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$NAME: Lagochilin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C20H38O6 CH$EXACT_MASS: 374.52226 CH$SMILES: C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@]12CCC(CO)(CCO)O2.O CH$IUPAC: InChI=1S/C20H36O5.H2O/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21;/h14-16,21-24H,4-13H2,1-3H3;1H2/t14-,15?,16+,17+,18+,19?,20-;/m1./s1 CH$LINK: CAS 23554-81-6 CH$LINK: PUBCHEM CID:5140873 CH$LINK: INCHIKEY FMNYIIOAJSNXSS-ZLEPDKQGSA-N
AC$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$SPLASH: splash10-004i-0009000000-2774b6e77ca57f020ffd PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 378.2 1.3 1 378.3 2.45 2 378.4 5.33 5 378.5 10.01 9 378.6 14.72 14 378.7 18.36 18 378.8 23.8 23 378.9 36.77 36 379.0 58.39 58 379.1 81.05 80 379.2 95.78 95 379.3 100.0 99 379.4 93.54 93 379.5 73.76 73 379.6 42.67 42 379.7 12.78 12 379.8 0.35 0 //