ACCESSION: MSBNK-RIKEN_NPDepo-CB000161
RECORD_TITLE: germbudine or neogermbudine; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-08fr-0000000900-5d4c17bfac77e32f1de0
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
118.9000 591180.1250 57
119.0000 714775.3125 69
119.1000 766434.0625 75
119.2000 602525.9375 58
119.3000 597215.1250 58
119.4000 598180.8125 58
692.1000 224498.8125 21
692.4000 249362.6563 23
709.3000 1185981.3750 116
709.4000 5657128.5000 560
709.5000 7415945.0000 734
709.6000 8627755.0000 854
709.7000 9222073.0000 913
709.8000 9360876.0000 927
709.9000 9907157.0000 981
710.0000 9708970.0000 962
710.1000 10081204.0000 999
710.2000 10012163.0000 992
710.3000 9700522.0000 961
710.4000 8983090.0000 890
710.5000 6060019.5000 600
710.6000 5976013.5000 591
710.7000 6230929.0000 617
710.8000 6176855.0000 611
710.9000 6695617.0000 663
711.0000 6980464.5000 691
711.1000 6924943.5000 685
711.2000 7178893.0000 711
711.3000 6255309.5000 619
711.4000 5196544.0000 514
711.5000 3332962.2500 329
711.6000 3094462.5000 305
711.7000 2888068.7500 285
711.8000 3031216.7500 299
711.9000 3188607.5000 315
712.0000 3436521.7500 339
712.1000 3328617.5000 329
712.2000 3176295.7500 314
712.3000 3167847.2500 313
712.4000 2440036.7500 241
712.5000 1497141.5000 147
712.6000 812540.9375 79
712.7000 1066248.7500 104
712.8000 968965.8125 95
712.9000 957378.9375 93
713.0000 1249227.3750 122
713.1000 729983.2500 71
713.2000 755812.7500 73
713.3000 727086.5000 71
713.4000 607595.1875 59
713.5000 460343.2500 44
713.7000 235120.2500 22
713.9000 226912.7656 21
751.3000 328299.3750 31
751.4000 312367.1563 29
1418.9000 230775.1250 21
1419.0000 265536.2500 25
1419.1000 272778.1250 26
1419.3000 272778.1250 26
1419.4000 272536.7500 26
1419.5000 230533.7188 21
1420.2000 223050.4219 21
//
