ACCESSION: MSBNK-RIKEN_NPDepo-NGA01993
RECORD_TITLE: Fellutanine A; 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: Microbe
COMMENT: SubCategory_DNP: Peptides, Cyclic peptides, Piperazines

CH$NAME: Fellutanine A
CH$COMPOUND_CLASS: Aminoacids and peptides
CH$FORMULA: C₂₂H₂₀N₄O₂
CH$EXACT_MASS: 372.4303
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$LINK: CHEMSPIDER 5029374
CH$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
//