ACCESSION: MSBNK-RIKEN_NPDepo-NGA00886
RECORD_TITLE: Tschimganin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-004i-0009000000-c5e528092132599bf221
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  326.4 3.92 3
  326.5 5.35 5
  326.6 20.05 20
  326.7 50.5 50
  326.8 78.33 78
  326.9 78.74 78
  327.1 47.17 47
  327.2 65.55 65
  327.3 83.06 82
  327.4 68.61 68
  327.5 32.07 32
  327.6 5.21 5
//