ACCESSION: MSBNK-RIKEN_NPDepo-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 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$SPLASH: splash10-004i-1320900000-72010b8a17d0b0396845
PK$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
//