ACCESSION: MSBNK-RIKEN_NPDepo-NGA02883
RECORD_TITLE: 2'-N-denrthyl-N-3'-methylaplysinopsin; 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: 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$SPLASH: splash10-056r-0950000000-d6fef783e036e254e3d6
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  129.6 2.14 2
  129.7 3.48 3
  129.8 5.21 5
  129.9 6.79 6
  130.0 7.54 7
  130.1 7.26 7
  130.2 6.22 6
  130.3 4.7 4
  130.4 2.88 2
  156.2 1.36 1
  156.3 2.32 2
  156.4 5.39 5
  156.5 11.24 11
  156.6 20.28 20
  156.7 33.27 33
  156.8 50.41 50
  156.9 69.03 68
  157.0 84.09 84
  157.1 92.22 92
  157.2 92.69 92
  157.3 83.8 83
  157.4 63.24 63
  157.5 34.85 34
  157.6 9.86 9
  157.7 0.0 0
  166.7 3.06 3
  166.8 4.24 4
  166.9 5.66 5
  167.0 7.1 7
  167.1 7.84 7
  167.2 7.37 7
  167.3 5.86 5
  167.4 3.79 3
  167.5 1.73 1
  182.5 1.42 1
  182.6 2.48 2
  182.7 4.06 4
  182.8 6.02 6
  182.9 7.88 7
  183.0 9.18 9
  183.1 9.73 9
  183.2 9.27 9
  183.3 7.41 7
  183.4 4.42 4
  183.5 1.55 1
  184.3 0.95 0
  184.4 2.7 2
  184.5 5.6 5
  184.6 10.4 10
  184.7 17.86 17
  184.8 27.65 27
  184.9 37.71 37
  185.0 45.23 45
  185.1 48.89 48
  185.2 49.52 49
  185.3 47.22 47
  185.4 39.45 39
  185.5 25.14 25
  185.6 9.31 9
  185.7 0.25 0
  227.2 0.64 0
  227.3 2.05 2
  227.4 4.93 4
  227.5 10.61 10
  227.6 20.98 20
  227.7 36.55 36
  227.8 55.59 55
  227.9 74.98 74
  228.0 90.99 90
  228.1 100.0 99
  228.2 99.34 99
  228.3 87.01 86
  228.4 62.91 62
  228.5 32.82 32
  228.6 8.14 8
  228.7 0.0 0
//