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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02161

Karasamine; 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-NGA02161
RECORD_TITLE: Karasamine; 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$NAME: Karasamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C23H37NO4
CH$EXACT_MASS: 391.5556
CH$SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@H](CC32)[C@@H]14
CH$IUPAC: InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(25)23-13-8-12-15(27-3)10-22(26,18(13)19(12)28-4)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13?,14+,15+,16?,17+,18?,19+,20-,21+,22+,23-/m1/s1
CH$LINK: CAS 84714-33-0
CH$LINK: CHEMSPIDER 2342881
CH$LINK: INCHIKEY PEUHZLSMLRCFJM-RRSXYISTSA-N
CH$LINK: PUBCHEM CID:25083394

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$SPLASH: splash10-0006-0009000000-bc7cb99a85241d9bfb95
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  391.4 0.38 0
  391.5 1.86 1
  391.6 5.28 5
  391.7 10.99 10
  391.8 19.68 19
  391.9 32.89 32
  392.0 51.32 51
  392.1 72.31 72
  392.2 90.33 90
  392.3 100.0 99
  392.4 97.61 97
  392.5 81.57 81
  392.6 54.72 54
  392.7 25.94 25
  392.8 5.41 5
  392.9 0.0 0
//

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