MassBank Record: 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) \n

ACCESSION: 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 TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: 19,28-Epoxy-3-oleananol CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C30H50O2 CH$EXACT_MASS: 442.7318000000001 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$LINK: INCHIKEY BZNIIOGSANMIET-OGRWGTANSA-N
AC$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 //