MassBank Record: NGA01204



 19,28-Epoxy-3-oleananol; 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) \n

ACCESSION: NGA01204
RECORD_TITLE: 19,28-Epoxy-3-oleananol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0f6x-1920000000-e2f37dbbdf0fcd6d61b0 PK$NUM_PEAK: 115 PK$PEAK: m/z int. rel.int. 94.2 5.6 5 94.3 7.48 7 94.4 9.26 9 94.5 9.92 9 94.6 11.61 11 94.7 18.42 18 94.8 29.71 29 94.9 37.5 37 95.0 34.43 34 95.1 22.55 22 95.2 10.54 10 108.6 7.09 7 108.7 8.81 8 108.8 13.52 13 108.9 19.25 19 109.0 23.44 23 109.1 25.43 25 109.2 25.14 25 109.3 21.55 21 109.4 14.83 14 109.5 8.25 8 120.5 5.7 5 120.6 7.95 7 120.7 10.04 10 120.8 12.78 12 120.9 17.35 17 121.0 21.66 21 121.1 21.19 21 121.2 14.97 14 121.3 7.58 7 122.8 4.66 4 122.9 5.83 5 123.0 10.8 10 123.1 19.42 19 123.2 26.62 26 123.3 26.07 26 123.4 17.6 17 123.5 7.94 7 146.7 4.81 4 146.8 7.29 7 146.9 9.53 9 147.0 9.75 9 148.6 6.33 6 148.7 9.59 9 148.8 13.14 13 148.9 14.37 14 149.0 12.21 12 149.1 8.55 8 162.7 6.08 6 162.8 8.16 8 162.9 10.2 10 163.0 11.13 11 163.1 10.36 10 163.2 8.25 8 176.2 5.04 5 176.3 8.04 8 176.4 11.34 11 176.5 14.27 14 176.6 17.79 17 176.7 22.89 22 176.8 29.0 28 176.9 33.83 33 177.0 34.05 34 177.1 27.71 27 177.2 17.81 17 178.2 4.88 4 178.3 6.03 6 178.4 8.21 8 178.5 12.36 12 178.6 18.05 18 178.7 22.21 22 178.8 21.25 21 178.9 15.19 15 179.0 8.22 8 188.9 5.03 5 189.0 9.07 9 189.1 18.41 18 189.2 31.79 31 189.3 40.99 40 189.4 37.3 37 189.5 22.73 22 189.6 8.76 8 190.2 4.65 4 190.3 6.83 6 190.4 11.09 11 190.5 16.41 16 190.6 21.15 21 190.7 24.52 24 190.8 26.39 26 190.9 26.94 26 191.0 29.18 29 191.1 39.81 39 191.2 60.55 60 191.3 78.94 78 191.4 76.98 76 191.5 52.11 52 191.6 21.68 21 191.7 4.11 4 202.6 5.39 5 202.7 6.1 6 202.8 10.76 10 202.9 26.14 26 203.0 54.57 54 203.1 84.3 84 203.2 93.97 93 203.3 73.63 73 203.4 37.39 37 203.5 9.09 9 424.6 5.45 5 424.7 7.44 7 424.8 10.28 10 424.9 12.48 12 425.0 12.44 12 425.1 10.54 10 425.2 8.69 8 //