ACCESSION: MSBNK-RIKEN_NPDepo-NGA03301
RECORD_TITLE: germbudine or neogermbudine; 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: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, [595-64-2] (Neogermbudine), Veratrum alkaloids

CH$NAME: germbudine or neogermbudine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₇H₅₉NO₁₂
CH$EXACT_MASS: 709.8823
CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)[C@H]2C(CN3CC(C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O
CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17?,18?,19?,20?,21-,22+,23?,24-,25?,26+,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1
CH$LINK: INCHIKEY LWSPRPDSPCBAKK-HAXOVIOZSA-N
CH$LINK: PUBCHEM CID:44661059

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$SPLASH: splash10-03di-0000000900-8949e70904f09038b467
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  709.2 1.27 1
  709.3 2.47 2
  709.4 4.86 4
  709.5 9.14 9
  709.6 16.0 15
  709.7 26.11 26
  709.8 40.02 39
  709.9 57.2 57
  710.0 75.22 75
  710.1 90.32 90
  710.2 99.29 99
  710.3 100.0 99
  710.4 90.88 90
  710.5 71.89 71
  710.6 46.87 46
  710.7 23.05 23
  710.8 6.7 6
  710.9 0.0 0
//