ACCESSION: MSBNK-RIKEN_NPDepo-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 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$SPLASH: splash10-0f6x-1920000000-e2f37dbbdf0fcd6d61b0
PK$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
//