ACCESSION: MSBNK-RIKEN_NPDepo-NGA04500
RECORD_TITLE: Lagochilin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0000900000-6a574f507701277ef757
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  400.3 0.22 0
  400.4 2.72 2
  400.5 9.12 9
  400.6 17.08 17
  400.7 25.34 25
  400.8 37.23 37
  400.9 56.91 56
  401.0 80.09 80
  401.1 96.03 95
  401.2 100.0 99
  401.3 95.24 95
  401.4 82.39 82
  401.5 58.26 58
  401.6 27.4 27
  401.7 4.01 4
//