ACCESSION: MSBNK-RIKEN_NPDepo-CB000205
RECORD_TITLE: Nudicauline; 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: Terpenoid alkaloids, Diterpene alkaloid, Delphinium alkaloid

CH$NAME: Nudicauline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₈H₅₀N₂O₁₁
CH$EXACT_MASS: 710.829
CH$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC(C)=O)[C@](O)(C13)[C@@H](OC)C42
CH$IUPAC: InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19?,22-,23?,25+,26?,28?,29+,30?,31+,34?,35+,36-,37?,38-/m1/s1
CH$LINK: CAS 99815-83-5
CH$LINK: CHEMSPIDER 390352 163943 23219298
CH$LINK: INCHIKEY IPWQJEONCUFCOR-PUEURLJZSA-N
CH$LINK: PUBCHEM CID:45033127

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$SPLASH: splash10-03di-0000000900-dc360013f516a1fa9126
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  154.5000 71755.1250 24
  678.9000 77005.5000 26
  694.3000 101726.0000 34
  694.6000 115945.7734 39
  694.7000 133009.5000 45
  694.8000 85099.8203 29
  694.9000 102163.5313 35
  695.0000 121414.9063 41
  695.1000 121414.9063 41
  695.2000 89912.6719 30
  695.3000 120321.0781 41
  710.3000 274113.2813 95
  710.4000 1306030.7500 460
  710.5000 1768501.2500 623
  710.6000 1927981.2500 680
  710.7000 2326354.0000 820
  710.8000 2477520.7500 874
  710.9000 2587340.5000 912
  711.0000 2830827.2500 999
  711.1000 2721444.2500 960
  711.2000 2716850.2500 958
  711.3000 2482333.7500 875
  711.4000 1644898.7500 580
  711.5000 1253308.1250 441
  711.6000 1242370.0000 437
  711.7000 1297498.8750 457
  711.8000 1311718.6250 462
  711.9000 1452166.2500 511
  712.0000 1509701.6250 532
  712.1000 1413882.1250 498
  712.2000 1401631.2500 494
  712.3000 1320031.7500 465
  712.4000 940254.5000 331
  712.5000 455251.2188 159
  712.6000 417404.7813 146
  712.7000 364682.2500 127
  712.8000 485222.1250 170
  712.9000 482159.3750 169
  713.0000 499879.4375 175
  713.1000 509067.5313 178
  713.2000 523287.3438 183
  713.3000 391590.4375 137
  713.4000 225328.5781 78
  713.5000 141103.8438 48
  713.6000 83568.4688 28
  713.7000 84006.0000 28
  713.8000 111132.9297 38
  713.9000 94944.2734 32
  714.0000 99100.8203 34
  714.1000 73942.7891 25
  714.2000 82912.1719 28
  714.3000 76349.2031 25
  715.0000 81818.3281 27
//