ACCESSION: MSBNK-RIKEN_NPDepo-NGA04499
RECORD_TITLE: Lagochilin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-
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$FORMULA: C₂₀H₃₆O₅
CH$EXACT_MASS: 356.5069
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: CHEMSPIDER 5140873
CH$LINK: INCHIKEY XYPPDQHBNJURHU-SSLRCSEFSA-N
CH$LINK: PUBCHEM CID:23010489

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
//