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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01201

19,28-Epoxy-3-oleananol; 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: MSBNK-RIKEN_NPDepo-NGA01201
RECORD_TITLE: 19,28-Epoxy-3-oleananol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: 19,28-Epoxy-3-oleananol
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C30H50O2
CH$EXACT_MASS: 442.7318
CH$SMILES: CC1(C)CCC23CC[C@]4(C)C(CCC5[C@@]6(C)CCC(O)C(C)(C)C6CC[C@]54C)C2C1OC3
CH$IUPAC: InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20?,21?,22?,23?,24?,27-,28+,29+,30?/m0/s1
CH$LINK: INCHIKEY BZNIIOGSANMIET-OGRWGTANSA-N
CH$LINK: PUBCHEM CID:16402585

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$SPLASH: splash10-0006-0000900000-4387f5845b727f1f2751
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  176.5 1.4 1
  176.6 3.01 3
  176.7 6.51 6
  176.8 11.01 10
  176.9 13.4 13
  177.0 11.36 11
  177.1 6.31 6
  177.2 1.98 1
  217.0 1.9 1
  217.1 4.04 4
  217.2 7.39 7
  217.3 9.73 9
  217.4 8.91 8
  217.5 5.46 5
  394.7 1.66 1
  394.8 3.52 3
  394.9 6.73 6
  395.0 9.95 9
  395.1 10.68 10
  395.2 8.05 8
  395.3 4.01 4
  424.8 2.47 2
  424.9 5.07 5
  425.0 9.41 9
  425.1 14.23 14
  425.2 16.96 16
  425.3 15.94 15
  425.4 12.09 12
  425.5 7.76 7
  425.6 4.49 4
  442.7 1.95 1
  442.8 3.95 3
  442.9 14.33 14
  443.0 38.81 38
  443.1 72.29 72
  443.2 97.39 97
  443.3 98.15 98
  443.4 74.31 74
  443.5 40.58 40
  443.6 14.42 14
  443.7 1.31 1
//

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