MassBank Record: NGA01203



 19,28-Epoxy-3-oleananol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01203
RECORD_TITLE: 19,28-Epoxy-3-oleananol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-004i-1320900000-72010b8a17d0b0396845 PK$NUM_PEAK: 91 PK$PEAK: m/z int. rel.int. 94.7 2.61 2 94.8 6.64 6 94.9 13.88 13 95.0 21.6 21 95.1 24.38 24 95.2 19.22 19 95.3 9.75 9 95.4 2.73 2 162.6 1.5 1 162.7 5.9 5 162.8 15.75 15 162.9 28.55 28 163.0 35.89 35 163.1 31.39 31 163.2 19.03 19 163.3 8.89 8 163.4 5.58 5 190.4 1.21 1 190.5 3.91 3 190.6 12.49 12 190.7 22.57 22 190.8 27.55 27 190.9 28.16 28 191.0 29.75 29 191.1 31.5 31 191.2 27.19 27 191.3 16.28 16 191.4 5.89 5 202.4 2.4 2 202.5 5.02 5 202.6 10.68 10 202.7 19.0 18 202.8 25.44 25 202.9 25.01 24 203.0 18.73 18 203.1 12.71 12 203.2 10.14 10 203.3 8.54 8 203.4 5.59 5 216.8 1.38 1 216.9 3.32 3 217.0 10.55 10 217.1 18.31 18 217.2 19.17 19 217.3 12.11 12 217.4 3.74 3 394.5 3.74 3 394.6 5.72 5 394.7 9.29 9 394.8 13.12 13 394.9 15.29 15 395.0 14.43 14 395.1 10.44 10 412.8 4.13 4 412.9 5.62 5 413.0 8.04 8 413.1 12.12 12 413.2 17.42 17 413.3 22.46 22 413.4 25.14 25 413.5 23.26 23 413.6 16.59 16 413.7 8.28 8 413.8 2.44 2 424.5 0.5 0 424.6 1.27 1 424.7 7.69 7 424.8 24.78 24 424.9 52.17 52 425.0 79.9 79 425.1 93.1 93 425.2 83.89 83 425.3 59.21 59 425.4 35.25 35 425.5 22.81 22 425.6 19.34 19 425.7 16.08 16 425.8 9.73 9 425.9 3.73 3 442.7 2.75 2 442.8 4.88 4 442.9 8.05 8 443.0 11.31 11 443.1 14.39 14 443.2 17.57 17 443.3 20.85 20 443.4 23.3 23 443.5 22.94 22 443.6 18.22 18 443.7 10.5 10 443.8 3.8 3 //