ACCESSION: MSBNK-RIKEN_NPDepo-NGA02882
RECORD_TITLE: 2'-N-denrthyl-N-3'-methylaplysinopsin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0a4i-0910000000-4ddfd96a68c091b714f7
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  129.5 1.82 1
  129.6 3.54 3
  129.7 5.5 5
  129.8 7.71 7
  129.9 10.25 10
  130.0 12.77 12
  130.1 14.37 14
  130.2 13.97 13
  130.3 11.0 10
  130.4 6.27 6
  130.5 1.91 1
  154.7 1.8 1
  154.8 3.24 3
  154.9 4.61 4
  155.0 4.97 4
  155.1 4.24 4
  155.2 3.26 3
  155.3 2.62 2
  155.4 2.1 2
  155.5 1.33 1
  155.6 0.59 0
  155.7 0.45 0
  155.8 1.02 1
  155.9 1.85 1
  156.0 2.35 2
  156.1 2.27 2
  156.2 2.14 2
  156.3 3.15 3
  156.4 6.19 6
  156.5 11.43 11
  156.6 19.75 19
  156.7 33.44 33
  156.8 53.3 53
  156.9 75.5 75
  157.0 92.82 92
  157.1 100.0 99
  157.2 96.6 96
  157.3 84.28 84
  157.4 63.92 63
  157.5 38.1 38
  157.6 14.15 14
  157.7 0.46 0
  166.6 2.32 2
  166.7 4.08 4
  166.8 6.55 6
  166.9 8.99 8
  167.0 10.52 10
  167.1 10.94 10
  167.2 10.37 10
  167.3 8.53 8
  167.4 5.44 5
  167.5 2.22 2
  182.6 2.61 2
  182.7 4.58 4
  182.8 6.68 6
  182.9 8.21 8
  183.0 8.85 8
  183.1 8.8 8
  183.2 8.22 8
  183.3 6.89 6
  183.4 4.64 4
  183.5 2.08 2
  184.3 1.61 1
  184.4 2.75 2
  184.5 4.46 4
  184.6 7.07 7
  184.7 10.91 10
  184.8 16.23 16
  184.9 22.67 22
  185.0 28.71 28
  185.1 32.34 32
  185.2 32.63 32
  185.3 29.72 29
  185.4 23.57 23
  185.5 14.56 14
  185.6 5.37 5
  185.7 0.0 0
  227.4 2.01 2
  227.5 3.6 3
  227.6 5.79 5
  227.7 8.79 8
  227.8 12.52 12
  227.9 16.38 16
  228.0 19.63 19
  228.1 21.62 21
  228.2 21.66 21
  228.3 19.01 18
  228.4 13.54 13
  228.5 6.78 6
  228.6 1.42 1
//