MassBank Record: NGA01993



 Fellutanine A; 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: NGA01993
RECORD_TITLE: Fellutanine A; 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: Microbe
COMMENT: SubCategory_DNP: Peptides, Cyclic peptides, Piperazines

CH$NAME: Fellutanine A CH$COMPOUND_CLASS: Aminoacids and peptides CH$FORMULA: C22H20N4O2 CH$EXACT_MASS: 372.43030000000005 CH$SMILES: OC1=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=NC1Cc1c[nH]c2ccccc12 CH$IUPAC: InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20?/m0/s1 CH$LINK: PUBCHEM CID:5029374 CH$LINK: INCHIKEY DNHODRZUCGXYKU-XJDOXCRVSA-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: splash10-001i-0900000000-e797815dfa1f7b785bf7 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 129.2 0.13 0 129.3 1.09 1 129.4 4.49 4 129.5 10.76 10 129.6 20.53 20 129.7 35.0 34 129.8 54.57 54 129.9 76.1 76 130.0 93.02 92 130.1 100.0 99 130.2 96.58 96 130.3 84.34 84 130.4 63.64 63 130.5 37.03 36 130.6 12.66 12 130.7 0.38 0 //