ACCESSION: MSBNK-RIKEN_NPDepo-NGA00887
RECORD_TITLE: Tschimganin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: Tschimganin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₈H₂₄O₄
CH$EXACT_MASS: 304.3896
CH$SMILES: COc1cc(C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O
CH$IUPAC: InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3
CH$LINK: CAS 38970-49-9
CH$LINK: INCHIKEY KTOAGBIQQPGNIR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2946267

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$SPLASH: splash10-004i-0009000000-81ef85839c39a8de8929
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  190.4 2.39 2
  190.5 4.78 4
  190.6 8.71 8
  190.7 12.02 12
  190.8 12.25 12
  190.9 9.23 9
  191.0 5.3 5
  326.5 0.05 0
  326.6 2.56 2
  326.7 14.04 14
  326.8 38.9 38
  326.9 70.6 70
  327.0 93.57 93
  327.1 98.9 98
  327.2 91.46 91
  327.3 79.02 78
  327.4 62.16 62
  327.5 40.02 39
  327.6 20.81 20
  327.7 5.74 5
//