MassBank Record: NGA00545



 Germbudine or Neogermbudine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00545
RECORD_TITLE: Germbudine or Neogermbudine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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-0000000900-864f76a4cea83ec2a721 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 709.2 1.21 1 709.3 2.44 2 709.4 4.58 4 709.5 7.73 7 709.6 12.16 12 709.7 18.78 18 709.8 29.28 29 709.9 45.0 44 710.0 64.89 64 710.1 84.57 84 710.2 97.94 97 710.3 100.0 99 710.4 89.29 89 710.5 68.62 68 710.6 44.0 43 710.7 22.05 22 710.8 7.14 7 710.9 0.74 0 //