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MassBank Record: NGA02978

Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

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

ACCESSION: NGA02978
RECORD_TITLE: Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0006-0960000000-7ce96dde38d261d35db1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  192.2 0.16 0
  192.3 1.15 1
  192.4 5.03 5
  192.5 12.71 12
  192.6 24.43 24
  192.7 40.29 40
  192.8 59.91 59
  192.9 80.05 79
  193.0 94.78 94
  193.1 100.0 99
  193.2 95.77 95
  193.3 82.92 82
  193.4 61.39 61
  193.5 34.58 34
  193.6 11.22 11
  193.7 0.09 0
  294.3 0.59 0
  294.4 2.33 2
  294.5 5.75 5
  294.6 11.19 11
  294.7 19.63 19
  294.8 31.89 31
  294.9 46.6 46
  295.0 59.91 59
  295.1 68.07 68
  295.2 69.63 69
  295.3 64.06 63
  295.4 50.61 50
  295.5 31.05 31
  295.6 11.86 11
  295.7 0.52 0
//

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