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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-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 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$SPLASH: splash10-0a59-0900000000-537f1be4425b34ff9402
PK$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
//

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