ACCESSION: MSBNK-RIKEN_NPDepo-NGA01995
RECORD_TITLE: Fellutanine A; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-001i-0913000000-4049428eb2b19e10ed02
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  129.2 0.58 0
  129.3 1.86 1
  129.4 4.87 4
  129.5 10.29 10
  129.6 19.02 19
  129.7 32.73 32
  129.8 52.3 52
  129.9 74.55 74
  130.0 92.36 92
  130.1 100.0 99
  130.2 96.47 96
  130.3 82.68 82
  130.4 59.59 59
  130.5 31.88 31
  130.6 8.91 8
  130.7 0.0 0
  241.5 1.73 1
  241.6 2.78 2
  241.7 4.97 4
  241.8 8.76 8
  241.9 13.55 13
  242.0 17.86 17
  242.1 20.42 20
  242.2 20.63 20
  242.3 18.21 18
  242.4 13.27 13
  242.5 7.06 7
  242.6 1.87 1
  372.4 1.2 1
  372.5 2.54 2
  372.6 4.48 4
  372.7 7.73 7
  372.8 13.23 13
  372.9 20.98 20
  373.0 29.34 29
  373.1 35.87 35
  373.2 39.08 39
  373.3 38.58 38
  373.4 33.76 33
  373.5 24.24 24
  373.6 12.3 12
  373.7 2.67 2
//