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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01427

Lycaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01427
RECORD_TITLE: Lycaconitine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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, Aconitum alkaloid

CH$NAME: Lycaconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C36H48N2O10
CH$EXACT_MASS: 668.7914
CH$SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@](O)(C13)[C@@H](OC)C24
CH$IUPAC: InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21?,23+,24+,27?,28+,29?,30+,32?,33+,34-,35+,36-/m1/s1
CH$LINK: CAS 25867-19-0
CH$LINK: CHEMSPIDER 141859 390347
CH$LINK: INCHIKEY KFXVNXQXPRPLQA-RXSGGJJFSA-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$SPLASH: splash10-014i-0000009000-8b884fecda40398919d5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  668.3 0.73 0
  668.4 1.9 1
  668.5 4.06 4
  668.6 7.18 7
  668.7 11.45 11
  668.8 18.5 18
  668.9 30.9 30
  669.0 49.07 49
  669.1 69.21 69
  669.2 86.03 85
  669.3 96.69 96
  669.4 100.0 99
  669.5 92.97 92
  669.6 72.88 72
  669.7 43.72 43
  669.8 16.54 16
  669.9 0.89 0
//

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