ACCESSION: MSBNK-RIKEN_NPDepo-NGA00763
RECORD_TITLE: Edpetinosine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, Petilium alkaloids

CH$NAME: Edpetinosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₃H₅₅NO₇
CH$EXACT_MASS: 577.8088
CH$SMILES: C[C@H]1CC[C@H]2[C@H](C)C3CC[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1
CH$IUPAC: InChI=1S/C33H55NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-32,35-39H,4-15H2,1-3H3/t16-,17+,18-,19?,20+,21+,22-,23+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+/m0/s1
CH$LINK: CAS 207129-43-9
CH$LINK: INCHIKEY RRZZOQYXEGRKNH-DLFMHHDFSA-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$SPLASH: splash10-004i-0000090000-763a214fc46a7757708a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  577.5 1.41 1
  577.6 3.75 3
  577.7 7.75 7
  577.8 13.63 13
  577.9 22.54 22
  578.0 36.28 36
  578.1 54.77 54
  578.2 74.44 74
  578.3 90.41 90
  578.4 99.58 99
  578.5 100.0 99
  578.6 88.98 88
  578.7 65.79 65
  578.8 36.47 36
  578.9 11.92 11
  579.0 0.0 0
//