ACCESSION: MSBNK-RIKEN_NPDepo-NGA03455
RECORD_TITLE: 20,24-Epoxydammarane-3,11,25-triol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+NH4]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: 20,24-Epoxydammarane-3,11,25-triol
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₀H₅₂O₄
CH$EXACT_MASS: 476.7465
CH$SMILES: CC(C)(O)C1CC[C@](C)(C2CC[C@]3(C)C2C[C@@H](O)C2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]23C)O1
CH$IUPAC: InChI=1S/C30H52O4/c1-25(2)21-10-15-29(7)24(27(21,5)13-11-22(25)32)20(31)17-19-18(9-14-28(19,29)6)30(8)16-12-23(34-30)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3/t18?,19?,20-,21?,22+,23?,24?,27+,28-,29-,30-/m1/s1
CH$LINK: CHEMSPIDER 4396117
CH$LINK: INCHIKEY VGALEQRDKRZJFD-NGJDISLOSA-N

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+NH4]+

PK$SPLASH: splash10-0006-0900400000-eea1dafdcb20d5872a85
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  124.6 3.4 3
  124.7 5.09 5
  124.8 7.62 7
  124.9 9.27 9
  125.0 8.33 8
  125.1 5.37 5
  142.1 2.06 2
  142.2 4.75 4
  142.3 9.34 9
  142.4 13.36 13
  142.5 14.96 14
  142.6 19.55 19
  142.7 34.93 34
  142.8 61.47 61
  142.9 87.84 87
  143.0 98.9 98
  143.1 88.98 88
  143.2 66.29 66
  143.3 43.48 43
  143.4 26.23 26
  143.5 13.6 13
  143.6 4.83 4
  148.5 1.55 1
  148.6 2.97 2
  148.7 6.69 6
  148.8 11.87 11
  148.9 15.16 15
  149.0 13.55 13
  149.1 8.1 8
  149.2 3.03 3
  206.7 3.25 3
  206.8 5.88 5
  206.9 9.46 9
  207.0 10.85 10
  207.1 8.35 8
  207.2 4.16 4
  422.6 2.28 2
  422.7 4.45 4
  422.8 7.76 7
  422.9 10.64 10
  423.0 11.4 11
  423.1 11.27 11
  423.2 14.42 14
  423.3 21.97 21
  423.4 27.74 27
  423.5 24.53 24
  423.6 13.64 13
  423.7 3.59 3
  440.5 3.37 3
  440.6 5.17 5
  440.7 6.59 6
  440.8 7.54 7
  440.9 8.36 8
  441.0 8.66 8
  441.1 8.13 8
  441.2 8.61 8
  441.3 12.81 12
  441.4 19.77 19
  441.5 23.66 23
  441.6 19.91 19
  441.7 10.94 10
  441.8 3.41 3
  458.4 3.1 3
  458.5 6.06 6
  458.6 10.33 10
  458.7 14.02 14
  458.8 14.55 14
  458.9 11.24 11
  459.0 6.33 6
  459.1 2.82 2
//