ACCESSION: MSBNK-RIKEN_NPDepo-NGA01301
RECORD_TITLE: Acetylenoxolone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Acetylenoxolone
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₂H₄₈O₅
CH$EXACT_MASS: 512.7364
CH$SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C
CH$IUPAC: InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21?,23?,24-,25?,28+,29-,30-,31+,32+/m0/s1
CH$LINK: CAS 6277-14-1
CH$LINK: CHEMSPIDER 85123
CH$LINK: INCHIKEY FTQDJVZNPJRVPG-PPPKKFIDSA-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+H]+

PK$SPLASH: splash10-03di-0000090000-acc01b4ad8b9aec1835b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  512.4 2.03 2
  512.5 3.71 3
  512.6 6.08 6
  512.7 10.5 10
  512.8 19.6 19
  512.9 35.25 35
  513.0 55.82 55
  513.1 76.07 75
  513.2 90.85 90
  513.3 98.72 98
  513.4 100.0 99
  513.5 92.06 91
  513.6 71.02 70
  513.7 40.17 40
  513.8 11.91 11
  513.9 0.01 0
//