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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03453

20,24-Epoxydammarane-3,11,25-triol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+NH4]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03453
RECORD_TITLE: 20,24-Epoxydammarane-3,11,25-triol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0006-0900600000-3c1f9b0ade1ca0046515
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  141.2 2.51 2
  141.3 4.1 4
  141.4 6.41 6
  141.5 8.4 8
  141.6 8.54 8
  141.7 6.41 6
  141.8 3.45 3
  142.3 2.22 2
  142.4 3.49 3
  142.5 8.06 8
  142.6 18.77 18
  142.7 37.64 37
  142.8 62.8 62
  142.9 86.51 86
  143.0 98.68 98
  143.1 94.34 94
  143.2 76.69 76
  143.3 52.7 52
  143.4 28.8 28
  143.5 10.18 10
  143.6 1.25 1
  458.3 3.1 3
  458.4 5.69 5
  458.5 9.72 9
  458.6 12.56 12
  458.7 12.5 12
  458.8 12.67 12
  458.9 17.78 17
  459.0 26.85 26
  459.1 33.41 33
  459.2 33.3 33
  459.3 28.79 28
  459.4 23.78 23
  459.5 18.85 18
  459.6 12.74 12
  459.7 6.21 6
  493.8 3.17 3
  493.9 6.35 6
  494.0 11.88 11
  494.1 19.73 19
  494.2 29.59 29
  494.3 39.17 39
  494.4 42.96 42
  494.5 36.22 36
  494.6 21.51 21
  494.7 7.73 7
//

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