ACCESSION: MSBNK-RIKEN_NPDepo-NGA01961
RECORD_TITLE: 3-Hydroxy-12-oleanen-28-oic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M-OH]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: 3-Hydroxy-12-oleanen-28-oic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₀H₄₈O₃
CH$EXACT_MASS: 456.7153
CH$SMILES: CC1(C)CCC2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C2C1
CH$IUPAC: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23?,27-,28+,29+,30?/m0/s1
CH$LINK: CAS 2337-18-1
CH$LINK: INCHIKEY MIJYXULNPSFWEK-XMCOMJJYSA-N
CH$LINK: PUBCHEM CID:54073949

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-OH]+

PK$SPLASH: splash10-0udi-0960000000-ff74a0616e79eac8d085
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
  94.3 0.97 0
  94.4 2.09 2
  94.5 3.76 3
  94.6 5.69 5
  94.7 7.41 7
  94.8 8.54 8
  94.9 8.96 8
  95.0 8.89 8
  95.1 8.48 8
  95.2 7.72 7
  95.3 6.51 6
  95.4 4.81 4
  95.5 2.82 2
  106.5 1.06 1
  106.6 2.22 2
  106.7 3.71 3
  106.8 5.27 5
  106.9 6.92 6
  107.0 8.4 8
  107.1 8.66 8
  107.2 6.91 6
  107.3 3.85 3
  107.4 1.24 1
  108.5 1.65 1
  108.6 3.24 3
  108.7 5.39 5
  108.8 7.65 7
  108.9 9.2 9
  109.0 9.06 9
  109.1 7.07 7
  109.2 4.49 4
  109.3 2.82 2
  118.7 2.22 2
  118.8 3.33 3
  118.9 4.53 4
  119.0 5.52 5
  119.1 6.36 6
  119.2 6.84 6
  119.3 6.11 6
  119.4 3.93 3
  119.5 1.5 1
  120.4 1.26 1
  120.5 2.66 2
  120.6 5.15 5
  120.7 7.24 7
  120.8 7.46 7
  120.9 6.46 6
  121.0 6.59 6
  121.1 8.43 8
  121.2 10.03 10
  121.3 9.26 9
  121.4 6.16 6
  121.5 2.65 2
  122.6 1.0 0
  122.7 2.12 2
  122.8 3.96 3
  122.9 5.66 5
  123.0 6.06 6
  123.1 5.01 5
  123.2 3.41 3
  123.3 2.06 2
  132.3 1.46 1
  132.4 2.51 2
  132.5 3.55 3
  132.6 4.37 4
  132.7 5.17 5
  132.8 6.55 6
  132.9 8.64 8
  133.0 10.45 10
  133.1 10.55 10
  133.2 8.51 8
  133.3 5.29 5
  133.4 2.35 2
  134.6 1.5 1
  134.7 2.41 2
  134.8 4.61 4
  134.9 8.64 8
  135.0 13.5 13
  135.1 16.22 16
  135.2 14.37 14
  135.3 8.93 8
  135.4 3.57 3
  146.5 0.65 0
  146.6 1.7 1
  146.7 3.47 3
  146.8 5.38 5
  146.9 6.74 6
  147.0 7.38 7
  147.1 7.46 7
  147.2 6.81 6
  147.3 5.14 5
  147.4 2.87 2
  148.5 0.29 0
  148.6 1.18 1
  148.7 3.45 3
  148.8 6.56 6
  148.9 9.36 9
  149.0 11.18 11
  149.1 12.07 12
  149.2 11.94 11
  149.3 10.28 10
  149.4 7.08 7
  149.5 3.44 3
  162.5 0.87 0
  162.6 2.29 2
  162.7 4.43 4
  162.8 6.77 6
  162.9 8.92 8
  163.0 10.82 10
  163.1 12.05 12
  163.2 11.6 11
  163.3 8.86 8
  163.4 4.83 4
  163.5 1.46 1
  174.6 0.89 0
  174.7 1.91 1
  174.8 3.76 3
  174.9 6.0 5
  175.0 7.77 7
  175.1 8.57 8
  175.2 8.37 8
  175.3 7.09 7
  175.4 4.78 4
  175.5 2.2 2
  176.6 1.83 1
  176.7 2.54 2
  176.8 4.06 4
  176.9 6.27 6
  177.0 8.17 8
  177.1 8.52 8
  177.2 6.94 6
  177.3 4.2 4
  177.4 1.77 1
  188.4 0.24 0
  188.5 1.37 1
  188.6 3.67 3
  188.7 7.25 7
  188.8 12.82 12
  188.9 21.69 21
  189.0 32.97 32
  189.1 41.91 41
  189.2 43.6 43
  189.3 37.4 37
  189.4 26.53 26
  189.5 14.68 14
  189.6 4.94 4
  189.7 0.25 0
  190.2 0.17 0
  190.3 1.54 1
  190.4 4.67 4
  190.5 9.07 9
  190.6 13.56 13
  190.7 19.4 19
  190.8 29.43 29
  190.9 42.27 42
  191.0 51.88 51
  191.1 55.95 55
  191.2 58.82 58
  191.3 61.6 61
  191.4 56.87 56
  191.5 39.64 39
  191.6 17.26 17
  191.7 2.0 1
  200.7 0.27 0
  200.8 1.92 1
  200.9 5.4 5
  201.0 9.46 9
  201.1 11.79 11
  201.2 11.37 11
  201.3 9.25 9
  201.4 6.82 6
  201.5 4.6 4
  201.6 2.28 2
  202.2 0.47 0
  202.3 1.01 1
  202.4 3.88 3
  202.5 10.61 10
  202.6 20.16 20
  202.7 30.12 30
  202.8 39.28 39
  202.9 49.27 49
  203.0 63.01 62
  203.1 80.55 80
  203.2 96.04 95
  203.3 99.97 99
  203.4 86.33 86
  203.5 58.59 58
  203.6 27.97 27
  203.7 6.28 6
  203.8 0.0 0
  204.6 0.72 0
  204.7 2.21 2
  204.8 4.8 4
  204.9 7.64 7
  205.0 9.47 9
  205.1 9.86 9
  205.2 9.34 9
  205.3 8.09 8
  205.4 5.76 5
  205.5 2.78 2
  216.5 0.28 0
  216.6 1.29 1
  216.7 3.42 3
  216.8 6.1 6
  216.9 8.29 8
  217.0 9.08 9
  217.1 8.24 8
  217.2 6.32 6
  217.3 4.25 4
  217.4 2.67 2
  221.0 0.67 0
  221.1 2.49 2
  221.2 4.65 4
  221.3 5.36 5
  221.4 3.92 3
  221.5 1.65 1
  230.7 0.41 0
  230.8 1.51 1
  230.9 4.0 3
  231.0 7.22 7
  231.1 9.29 9
  231.2 8.63 8
  231.3 5.69 5
  231.4 2.49 2
  248.7 1.2 1
  248.8 2.49 2
  248.9 3.7 3
  249.0 4.72 4
  249.1 5.77 5
  249.2 6.38 6
  249.3 5.56 5
  249.4 3.37 3
//