MassBank Record: NGA04499



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

ACCESSION: NGA04499
RECORD_TITLE: Lagochilin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-
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$FORMULA: C20H36O5 CH$EXACT_MASS: 356.50692000000004 CH$SMILES: C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@]12CCC(CO)(CCO)O2 CH$IUPAC: InChI=1S/C20H36O5/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/t14-,15?,16+,17+,18+,19?,20+/m1/s1 CH$LINK: CAS 23554-81-6 CH$LINK: PUBCHEM CID:5140873 CH$LINK: INCHIKEY XYPPDQHBNJURHU-SSLRCSEFSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
PK$SPLASH: splash10-0udi-0000900000-e15531c4760def981dff PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 400.4 1.38 1 400.5 5.37 5 400.6 13.93 13 400.7 32.45 32 400.8 59.49 59 400.9 86.64 86 401.0 98.74 98 401.1 86.5 86 401.2 57.3 57 401.3 29.61 29 401.4 16.32 16 401.5 13.92 13 401.6 13.24 13 401.7 8.27 8 401.8 2.83 2 //