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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02884

2'-N-denrthyl-N-3'-methylaplysinopsin; 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-NGA02884
RECORD_TITLE: 2'-N-denrthyl-N-3'-methylaplysinopsin; 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: Animal
COMMENT: SubCategory_DNP: Aminoacids, Cyclic amino acids, Aromatic amino acids

CH$NAME: 2'-N-denrthyl-N-3'-methylaplysinopsin
CH$COMPOUND_CLASS: Aminoacids and peptides
CH$FORMULA: C12H9N3O2
CH$EXACT_MASS: 227.2244
CH$SMILES: OC1=N/C(=C\c2c[nH]c3ccccc23)C(O)=N1
CH$IUPAC: InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17)/b10-5-
CH$LINK: INCHIKEY WJZHVBZSCOLDKV-YHYXMXQVSA-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$SPLASH: splash10-004i-0390000000-fafc7dea8b5f032a4474
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  156.4 0.68 0
  156.5 2.04 2
  156.6 4.28 4
  156.7 7.39 7
  156.8 11.22 11
  156.9 15.25 15
  157.0 18.39 18
  157.1 19.54 19
  157.2 18.5 18
  157.3 15.62 15
  157.4 11.17 11
  157.5 5.9 5
  157.6 1.52 1
  184.5 1.37 1
  184.6 2.8 2
  184.7 5.08 5
  184.8 8.35 8
  184.9 12.0 11
  185.0 14.66 14
  185.1 15.36 15
  185.2 14.42 14
  185.3 12.53 12
  185.4 9.71 9
  185.5 5.88 5
  185.6 2.08 2
  227.3 1.09 1
  227.4 3.61 3
  227.5 8.72 8
  227.6 17.45 17
  227.7 31.57 31
  227.8 51.67 51
  227.9 74.09 74
  228.0 92.02 91
  228.1 100.0 99
  228.2 96.0 95
  228.3 79.87 79
  228.4 53.99 53
  228.5 25.85 25
  228.6 5.31 5
  228.7 0.0 0
//

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