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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04360

9,13-Epoxy-3,15,16,18-labdanetetrol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04360
RECORD_TITLE: 9,13-Epoxy-3,15,16,18-labdanetetrol; 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, 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$SPLASH: splash10-0udi-0000900000-e0784108f72c98a880a2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  400.4 1.02 1
  400.5 3.17 3
  400.6 11.63 11
  400.7 26.93 26
  400.8 46.55 46
  400.9 65.74 65
  401.0 80.58 80
  401.1 90.15 90
  401.2 96.54 96
  401.3 100.0 99
  401.4 93.94 93
  401.5 71.01 70
  401.6 36.39 36
  401.7 7.3 7
  401.8 0.0 0
//

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