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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01877

Lasiocarpine; 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-NGA01877
RECORD_TITLE: Lasiocarpine; 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: Alkaloids derived from ornithine, Pyrrolizidine alkaloids

CH$NAME: Lasiocarpine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C21H33NO7
CH$EXACT_MASS: 411.4997
CH$SMILES: C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)[C@H]12
CH$IUPAC: InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14?,16-,17+,21?/m0/s1
CH$LINK: CAS 303-34-4
CH$LINK: CHEMSPIDER 4882008
CH$LINK: INCHIKEY QHOZSLCIKHUPSU-UHLCJWRDSA-N
CH$LINK: PUBCHEM CID:5355259

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$SPLASH: splash10-03di-0000900000-e4f8fb54eafa30891ba6
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  219.8 2.27 2
  219.9 3.42 3
  220.0 4.47 4
  220.1 5.02 5
  220.2 4.95 4
  220.3 4.43 4
  220.4 3.59 3
  220.5 2.46 2
  411.3 0.39 0
  411.4 1.73 1
  411.5 4.46 4
  411.6 8.65 8
  411.7 15.33 15
  411.8 26.95 26
  411.9 44.92 44
  412.0 66.62 66
  412.1 86.14 86
  412.2 98.15 98
  412.3 100.0 99
  412.4 90.4 90
  412.5 69.37 69
  412.6 41.37 41
  412.7 15.75 15
  412.8 0.57 0
//

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