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MassBank Record: NGA02979

Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

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

ACCESSION: NGA02979
RECORD_TITLE: Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Obtusinin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C15H18O6
CH$EXACT_MASS: 294.3071
CH$SMILES: COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O
CH$IUPAC: InChI=1S/C15H18O6/c1-15(2,18)13(16)8-20-12-7-10-9(6-11(12)19-3)4-5-14(17)21-10/h4-7,13,16,18H,8H2,1-3H3
CH$LINK: CAS 131916-89-7
CH$LINK: INCHIKEY WXTWDABXJFQNRI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3604942

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+H]+

PK$SPLASH: splash10-0006-0910000000-3363e138beba4dbf1091
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  192.3 1.09 1
  192.4 4.16 4
  192.5 11.03 11
  192.6 22.77 22
  192.7 39.82 39
  192.8 60.85 60
  192.9 81.34 81
  193.0 95.42 95
  193.1 100.0 99
  193.2 95.17 95
  193.3 80.81 80
  193.4 57.07 57
  193.5 29.28 29
  193.6 7.32 7
  193.7 0.0 0
  294.6 1.69 1
  294.7 3.16 3
  294.8 5.38 5
  294.9 8.06 8
  295.0 10.53 10
  295.1 12.17 12
  295.2 12.73 12
  295.3 11.92 11
  295.4 9.41 9
  295.5 5.58 5
  295.6 1.89 1
//

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