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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01996

Fellutanine A; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01996
RECORD_TITLE: Fellutanine A; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-00di-0319000000-40b373b56cdd76cc7b13
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  129.3 0.62 0
  129.4 1.93 1
  129.5 4.14 4
  129.6 7.56 7
  129.7 12.95 12
  129.8 20.49 20
  129.9 28.62 28
  130.0 34.59 34
  130.1 36.62 36
  130.2 34.87 34
  130.3 29.88 29
  130.4 21.76 21
  130.5 11.82 11
  130.6 3.35 3
  241.5 1.3 1
  241.6 2.54 2
  241.7 4.32 4
  241.8 6.55 6
  241.9 8.94 8
  242.0 11.12 11
  242.1 12.77 12
  242.2 13.48 13
  242.3 12.55 12
  242.4 9.54 9
  242.5 5.25 5
  242.6 1.5 1
  372.4 1.41 1
  372.5 4.18 4
  372.6 9.12 9
  372.7 17.54 17
  372.8 31.74 31
  372.9 52.2 52
  373.0 74.56 74
  373.1 91.94 91
  373.2 100.0 99
  373.3 97.11 97
  373.4 81.52 81
  373.5 54.16 54
  373.6 23.74 23
  373.7 2.5 2
//

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