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MassBank Record: NGA02977

Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: NGA02977
RECORD_TITLE: Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0002-0290000000-00231fa5348a1b851c86
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  192.4 1.52 1
  192.5 3.59 3
  192.6 6.69 6
  192.7 10.9 10
  192.8 16.34 16
  192.9 22.38 22
  193.0 27.22 27
  193.1 29.13 29
  193.2 27.82 27
  193.3 23.76 23
  193.4 17.32 17
  193.5 9.55 9
  193.6 2.88 2
  294.3 0.75 0
  294.4 2.74 2
  294.5 6.75 6
  294.6 13.83 13
  294.7 25.85 25
  294.8 44.18 44
  294.9 66.66 66
  295.0 87.11 87
  295.1 99.2 99
  295.2 100.0 99
  295.3 88.87 88
  295.4 66.29 66
  295.5 37.15 37
  295.6 11.65 11
  295.7 0.15 0
//

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