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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03436

(3R,8aS)-Cyclo(phenylalanylprolyl); 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-NGA03436
RECORD_TITLE: (3R,8aS)-Cyclo(phenylalanylprolyl); 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$NAME: (3R,8aS)-Cyclo(phenylalanylprolyl)
CH$COMPOUND_CLASS: Aminoacids and peptides
CH$FORMULA: C14H16N2O2
CH$EXACT_MASS: 244.2958
CH$SMILES: O=C1[C@@H](Cc2ccccc2)N=C(O)[C@@H]2CCCN12
CH$IUPAC: InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12+/m1/s1
CH$LINK: INCHIKEY QZBUWPVZSXDWSB-NEPJUHHUSA-N
CH$LINK: PUBCHEM CID:6427771

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$SPLASH: splash10-0002-1090000000-5b4f6737bd90ae5edfc8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  69.6 1.87 1
  69.7 3.44 3
  69.8 5.99 5
  69.9 8.88 8
  70.0 10.9 10
  70.1 11.42 11
  70.2 10.63 10
  70.3 8.87 8
  70.4 6.24 6
  70.5 3.19 3
  244.3 1.89 1
  244.4 4.39 4
  244.5 7.2 7
  244.6 10.36 10
  244.7 17.18 17
  244.8 32.4 32
  244.9 56.32 56
  245.0 81.6 81
  245.1 97.99 97
  245.2 100.0 99
  245.3 88.55 88
  245.4 67.24 67
  245.5 40.91 40
  245.6 16.75 16
  245.7 2.11 2
//

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