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MassBank Record: NGA02980

Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

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

ACCESSION: NGA02980
RECORD_TITLE: Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0006-0900000000-7dfed21ea0393831358e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  132.4 1.48 1
  132.5 3.06 3
  132.6 5.74 5
  132.7 9.52 9
  132.8 13.79 13
  132.9 17.38 17
  133.0 19.3 19
  133.1 19.34 19
  133.2 17.7 17
  133.3 14.27 14
  133.4 9.25 9
  133.5 4.03 4
  177.5 1.98 1
  177.6 3.09 3
  177.7 4.86 4
  177.8 7.29 7
  177.9 9.72 9
  178.0 11.37 11
  178.1 11.92 11
  178.2 11.44 11
  178.3 9.76 9
  178.4 6.79 6
  178.5 3.27 3
  192.2 0.47 0
  192.3 1.74 1
  192.4 5.64 5
  192.5 13.13 13
  192.6 24.93 24
  192.7 41.1 41
  192.8 60.41 60
  192.9 79.61 79
  193.0 94.04 93
  193.1 100.0 99
  193.2 95.85 95
  193.3 80.96 80
  193.4 56.54 56
  193.5 28.69 28
  193.6 7.0 6
  193.7 0.0 0
//

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