ACCESSION: MSBNK-RIKEN_NPDepo-CB000456
RECORD_TITLE: Tschimganin; LC-ESI-QQQ; MS; [M+H]+
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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0904000000-75752dd0630f79e89001
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  136.4000 60952.6289 21
  136.5000 782517.0000 294
  136.6000 1360329.7500 512
  136.7000 2323773.5000 875
  136.8000 2650262.5000 999
  136.9000 2147584.7500 809
  137.0000 2361582.2500 890
  137.1000 2294866.2500 864
  137.2000 2177879.5000 820
  137.3000 2027700.5000 764
  137.4000 1749400.5000 659
  137.5000 1482717.8750 558
  137.6000 666314.7500 250
  137.7000 464296.0313 174
  137.8000 299331.6875 111
  137.9000 301685.3438 112
  138.0000 315686.3125 118
  138.1000 273924.7500 102
  138.2000 250599.7813 93
  138.3000 241064.6094 89
  138.4000 221602.0156 82
  138.5000 150571.0938 55
  168.4000 60409.4922 21
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  609.4000 76522.6953 27
//