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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02691

Cuscutamine; 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-NGA02691
RECORD_TITLE: Cuscutamine; 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: Alkaloids derived from tryptophan, beta-Carboline alkaloids, Indole alkaloids

CH$NAME: Cuscutamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C15H14N2O3
CH$EXACT_MASS: 270.2904
CH$SMILES: O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C2CCC(=O)N21
CH$IUPAC: InChI=1S/C15H14N2O3/c18-13-6-5-11-14-9(7-12(15(19)20)17(11)13)8-3-1-2-4-10(8)16-14/h1-4,11-12,16H,5-7H2,(H,19,20)/t11?,12-/m0/s1
CH$LINK: INCHIKEY NVWTUEWEKRBVPS-KIYNQFGBSA-N
CH$LINK: PUBCHEM CID:16407200

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$SPLASH: splash10-004i-0090000000-0a565f0e64c2ef946488
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  224.3 0.66 0
  224.4 2.83 2
  224.5 7.8 7
  224.6 16.54 16
  224.7 30.21 30
  224.8 49.43 49
  224.9 71.63 71
  225.0 90.47 90
  225.1 100.0 99
  225.2 98.91 98
  225.3 88.48 88
  225.4 68.98 68
  225.5 42.44 42
  225.6 16.6 16
  225.7 0.92 0
//

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