ACCESSION: MSBNK-RIKEN_NPDepo-NGA01962
RECORD_TITLE: 3-Hydroxy-12-oleanen-28-oic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0006-0980200000-7d6a9071fd5a2179d7e9
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  174.7 0.94 0
  174.8 2.87 2
  174.9 5.39 5
  175.0 7.4 7
  175.1 7.78 7
  175.2 6.22 6
  175.3 3.57 3
  176.8 1.26 1
  176.9 2.74 2
  177.0 4.4 4
  177.1 5.27 5
  177.2 4.82 4
  177.3 3.47 3
  188.6 1.68 1
  188.7 3.35 3
  188.8 6.65 6
  188.9 10.88 10
  189.0 14.84 14
  189.1 17.33 17
  189.2 17.19 17
  189.3 13.82 13
  189.4 8.32 8
  189.5 3.23 3
  190.3 0.2 0
  190.4 1.82 1
  190.5 5.6 5
  190.6 11.8 11
  190.7 22.74 22
  190.8 40.9 40
  190.9 63.88 63
  191.0 84.26 84
  191.1 96.36 96
  191.2 100.0 99
  191.3 95.69 95
  191.4 80.74 80
  191.5 54.63 54
  191.6 25.18 25
  191.7 4.32 4
  200.7 3.08 3
  200.8 4.02 4
  200.9 5.15 5
  201.0 7.1 7
  201.1 9.58 9
  201.2 10.87 10
  201.3 9.48 9
  201.4 5.94 5
  201.5 2.4 2
  202.3 1.29 1
  202.4 3.11 3
  202.5 5.25 5
  202.6 8.25 8
  202.7 14.35 14
  202.8 25.07 25
  202.9 37.96 37
  203.0 48.29 48
  203.1 54.4 54
  203.2 58.05 57
  203.3 59.09 59
  203.4 53.53 53
  203.5 39.17 39
  203.6 20.55 20
  203.7 6.09 6
  203.8 0.2 0
  204.7 1.0 0
  204.8 2.84 2
  204.9 6.86 6
  205.0 11.64 11
  205.1 14.62 14
  205.2 14.77 14
  205.3 13.3 13
  205.4 11.15 11
  205.5 7.96 7
  205.6 3.98 3
  216.8 1.77 1
  216.9 3.18 3
  217.0 5.82 5
  217.1 9.89 9
  217.2 13.36 13
  217.3 13.2 13
  217.4 8.85 8
  217.5 3.37 3
  234.8 1.0 0
  234.9 2.34 2
  235.0 4.3 4
  235.1 5.79 5
  235.2 5.58 5
  235.3 3.76 3
  248.4 1.27 1
  248.5 2.98 2
  248.6 5.4 5
  248.7 7.97 7
  248.8 10.59 10
  248.9 13.99 13
  249.0 18.46 18
  249.1 22.56 22
  249.2 24.13 24
  249.3 22.17 22
  249.4 17.09 17
  249.5 10.2 10
  249.6 3.76 3
  438.6 1.82 1
  438.7 3.1 3
  438.8 5.83 5
  438.9 10.61 10
  439.0 15.75 15
  439.1 18.49 18
  439.2 18.98 18
  439.3 21.33 21
  439.4 28.08 28
  439.5 34.54 34
  439.6 32.62 32
  439.7 20.96 20
  439.8 7.21 7
  439.9 0.19 0
//