ACCESSION: MSBNK-RIKEN_NPDepo-NGA01994
RECORD_TITLE: Fellutanine A; 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: 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$SPLASH: splash10-001i-0900000000-e6782b722d7d8853f18b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  129.2 0.46 0
  129.3 2.01 2
  129.4 5.56 5
  129.5 11.46 11
  129.6 20.95 20
  129.7 35.7 35
  129.8 55.48 55
  129.9 76.57 76
  130.0 93.0 92
  130.1 100.0 99
  130.2 96.19 96
  130.3 82.36 82
  130.4 60.06 59
  130.5 33.55 33
  130.6 10.81 10
  130.7 0.2 0
  241.7 2.25 2
  241.8 3.47 3
  241.9 5.07 5
  242.0 6.62 6
  242.1 7.6 7
  242.2 7.73 7
  242.3 7.02 7
  242.4 5.42 5
  242.5 3.16 3
//