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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02005

Nudicauline; 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)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02005
RECORD_TITLE: Nudicauline; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$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$SPLASH: splash10-03di-0000000900-cb3dff5104b5b62af563
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  710.2 1.47 1
  710.3 3.04 3
  710.4 5.68 5
  710.5 9.59 9
  710.6 15.42 15
  710.7 24.8 24
  710.8 39.27 39
  710.9 58.1 58
  711.0 77.56 77
  711.1 92.76 92
  711.2 100.0 99
  711.3 97.73 97
  711.4 85.99 85
  711.5 66.13 66
  711.6 41.77 41
  711.7 19.14 19
  711.8 4.08 4
//

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