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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02172

Aconine; 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)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02172
RECORD_TITLE: Aconine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$NAME: Aconine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C25H41NO9
CH$EXACT_MASS: 499.6068
CH$SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C1C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]4(O)C1[C@H]3O)[C@@H](OC)C[C@H]2O
CH$IUPAC: InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11?,12-,13+,14?,15+,16+,17?,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1
CH$LINK: CAS 509-20-6
CH$LINK: CHEMSPIDER 10202348
CH$LINK: INCHIKEY SQMGCPHFHQGPIF-MSRBPFTCSA-N
CH$LINK: PUBCHEM CID:44656223

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$SPLASH: splash10-0udi-0000190000-4cd0d2d412937c8255d2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  499.4 0.84 0
  499.5 2.88 2
  499.6 6.93 6
  499.7 13.85 13
  499.8 24.89 24
  499.9 40.85 40
  500.0 60.34 60
  500.1 79.46 79
  500.2 93.72 93
  500.3 100.0 99
  500.4 96.4 96
  500.5 81.63 81
  500.6 57.1 57
  500.7 29.42 29
  500.8 7.94 7
  500.9 0.0 0
//

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