ACCESSION: MSBNK-RIKEN_NPDepo-NGA04359
RECORD_TITLE: 9,13-Epoxy-3,15,16,18-labdanetetrol; 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, Labdane diterpenoids

CH$NAME: 9,13-Epoxy-3,15,16,18-labdanetetrol
CH$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+/m0/s1
CH$LINK: INCHIKEY XYPPDQHBNJURHU-NSGLWTTCSA-N
CH$LINK: PUBCHEM CID:12304971

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$SPLASH: splash10-0udi-0000900000-763a42a8609139c45a4b
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  400.4 3.83 3
  400.5 5.94 5
  400.6 9.05 9
  400.7 16.84 16
  400.8 32.46 32
  400.9 54.88 54
  401.0 78.78 78
  401.1 95.91 95
  401.2 98.24 98
  401.3 83.46 83
  401.4 57.43 57
  401.5 31.69 31
  401.6 10.25 10
  401.7 0.0 0
//