MassBank Record: NGA00548



 Germbudine or Neogermbudine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00548
RECORD_TITLE: Germbudine or Neogermbudine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 709.88228 CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)C2C(CN3C[C@@H](C)CCC3[C@@]2(C)O)C2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O CH$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$LINK: CAS 426-34-6] (Germbudine CH$LINK: INCHIKEY LWSPRPDSPCBAKK-WNERTKKASA-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-0000000900-5bf06eaca0173b030ba0 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 691.8 2.08 2 691.9 3.41 3 692.0 5.07 5 692.1 6.53 6 692.2 7.42 7 692.3 7.6 7 692.4 6.82 6 692.5 4.93 4 692.6 2.5 2 709.2 1.63 1 709.3 3.03 3 709.4 5.26 5 709.5 8.84 8 709.6 14.53 14 709.7 22.93 22 709.8 34.43 34 709.9 49.11 49 710.0 66.04 65 710.1 82.63 82 710.2 95.16 95 710.3 100.0 99 710.4 94.36 94 710.5 77.45 77 710.6 52.51 52 710.7 26.97 26 710.8 8.4 8 710.9 0.65 0 //