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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00474

Lagochilin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00474
RECORD_TITLE: Lagochilin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Lagochilin diterpenoids

CH$NAME: Lagochilin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C20H38O6
CH$EXACT_MASS: 374.5223
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: CHEMSPIDER 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$SPLASH: splash10-004i-0009000000-1cc2f050271d936842be
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  378.3 0.74 0
  378.4 2.43 2
  378.5 5.4 5
  378.6 9.48 9
  378.7 16.55 16
  378.8 30.25 30
  378.9 50.98 50
  379.0 72.58 72
  379.1 87.75 87
  379.2 95.9 95
  379.3 100.0 99
  379.4 96.61 96
  379.5 77.66 77
  379.6 44.74 44
  379.7 13.08 13
  379.8 0.0 0
//

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