MassBank Record: NGA02881



 2'-N-denrthyl-N-3'-methylaplysinopsin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02881
RECORD_TITLE: 2'-N-denrthyl-N-3'-methylaplysinopsin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 227.22443 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$SPLASH: splash10-0a59-0900000000-537f1be4425b34ff9402 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 129.3 1.88 1 129.4 4.12 4 129.5 10.15 10 129.6 22.2 22 129.7 40.5 40 129.8 61.85 61 129.9 81.23 81 130.0 94.54 94 130.1 100.0 99 130.2 96.65 96 130.3 82.38 82 130.4 56.9 56 130.5 27.19 27 130.6 4.96 4 130.7 0.0 0 154.5 1.87 1 154.6 3.47 3 154.7 6.58 6 154.8 11.11 11 154.9 15.43 15 155.0 17.57 17 155.1 17.16 17 155.2 15.36 15 155.3 13.19 13 155.4 10.65 10 155.5 7.68 7 155.8 5.4 5 155.9 7.92 7 156.0 10.14 10 156.1 11.03 11 156.2 10.82 10 156.3 10.78 10 156.4 12.0 11 156.5 14.78 14 156.6 20.25 20 156.7 31.63 31 156.8 50.46 50 156.9 71.95 71 157.0 88.15 88 157.1 95.39 95 157.2 94.28 94 157.3 83.58 83 157.4 61.34 61 157.5 32.56 32 157.6 8.76 8 157.7 0.06 0 166.4 2.09 2 166.5 3.21 3 166.6 5.3 5 166.7 9.0 8 166.8 14.27 14 166.9 19.07 19 167.0 20.79 20 167.1 19.1 19 167.2 15.94 15 167.3 12.4 12 167.4 8.03 8 167.5 3.3 3 182.6 2.24 2 182.7 3.42 3 182.8 5.25 5 182.9 6.84 6 183.0 7.26 7 183.1 6.63 6 183.2 5.54 5 183.3 4.13 4 183.4 2.4 2 184.9 3.9 3 185.0 4.9 4 185.1 5.93 5 185.2 6.97 6 185.3 7.27 7 185.4 6.04 6 185.5 3.6 3 //