ACCESSION: MSBNK-RIKEN_NPDepo-NGA01963
RECORD_TITLE: 3-Hydroxy-12-oleanen-28-oic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-000f-0960800000-d6542d0dae5ccd26efbe
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  188.8 2.22 2
  188.9 3.8 3
  189.0 5.38 5
  189.1 6.23 6
  189.2 6.2 6
  189.3 5.21 5
  189.4 3.34 3
  190.3 1.02 1
  190.4 3.76 3
  190.5 7.87 7
  190.6 12.15 12
  190.7 17.01 16
  190.8 26.13 26
  190.9 43.62 43
  191.0 68.0 67
  191.1 90.26 90
  191.2 100.0 99
  191.3 93.26 93
  191.4 73.43 73
  191.5 47.2 47
  191.6 22.0 21
  191.7 4.5 4
  202.4 1.09 1
  202.5 2.48 2
  202.6 4.45 4
  202.7 6.97 6
  202.8 10.93 10
  202.9 17.73 17
  203.0 26.81 26
  203.1 34.45 34
  203.2 36.75 36
  203.3 32.92 32
  203.4 24.73 24
  203.5 14.57 14
  203.6 5.56 5
  203.7 0.4 0
  204.6 0.63 0
  204.7 2.07 2
  204.8 4.43 4
  204.9 6.46 6
  205.0 7.04 7
  205.1 6.89 6
  205.2 7.4 7
  205.3 8.05 8
  205.4 6.93 6
  205.5 3.86 3
  216.5 1.48 1
  216.6 2.97 2
  216.7 4.23 4
  216.8 4.81 4
  216.9 5.34 5
  217.0 6.66 6
  217.1 8.49 8
  217.2 9.7 9
  217.3 9.54 9
  217.4 8.0 7
  217.5 5.44 5
  217.6 2.56 2
  248.5 1.9 1
  248.6 3.45 3
  248.7 5.47 5
  248.8 7.34 7
  248.9 8.47 8
  249.0 9.41 9
  249.1 11.48 11
  249.2 14.59 14
  249.3 16.47 16
  249.4 14.92 14
  249.5 10.29 10
  249.6 5.03 5
  249.7 1.7 1
  438.4 0.99 0
  438.5 3.25 3
  438.6 6.87 6
  438.7 11.39 11
  438.8 17.3 17
  438.9 26.16 26
  439.0 38.62 38
  439.1 53.2 53
  439.2 67.61 67
  439.3 80.16 80
  439.4 88.18 88
  439.5 86.01 85
  439.6 68.63 68
  439.7 39.74 39
  439.8 12.37 12
  439.9 0.0 0
//