ACCESSION: MSBNK-RIKEN_NPDepo-NGA03454
RECORD_TITLE: 20,24-Epoxydammarane-3,11,25-triol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0006-0900700000-e6587b840f7094d7c21f
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  142.4 0.5 0
  142.5 1.88 1
  142.6 10.12 10
  142.7 29.08 29
  142.8 57.13 57
  142.9 84.59 84
  143.0 99.74 99
  143.1 97.92 97
  143.2 82.67 82
  143.3 59.65 59
  143.4 34.19 34
  143.5 12.89 12
  143.6 1.79 1
  422.7 3.03 3
  422.8 4.58 4
  422.9 7.05 7
  423.0 10.11 10
  423.1 13.68 13
  423.2 17.52 17
  423.3 19.75 19
  423.4 17.84 17
  423.5 11.9 11
  423.6 5.45 5
  440.5 2.93 2
  440.6 6.75 6
  440.7 13.25 13
  440.8 19.43 19
  440.9 21.75 21
  441.0 21.0 20
  441.1 22.05 22
  441.2 28.01 27
  441.3 36.51 36
  441.4 41.72 41
  441.5 38.94 38
  441.6 28.04 28
  441.7 14.2 14
  441.8 4.09 4
  458.8 4.05 4
  458.9 5.09 5
  459.0 7.56 7
  459.1 12.16 12
  459.2 16.86 16
  459.3 18.19 18
  459.4 15.05 15
  459.5 9.76 9
  459.6 5.38 5
//