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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03435

(3R,8aS)-Cyclo(phenylalanylprolyl); LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03435
RECORD_TITLE: (3R,8aS)-Cyclo(phenylalanylprolyl); 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$NAME: (3R,8aS)-Cyclo(phenylalanylprolyl)
CH$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$SPLASH: splash10-0002-4390000000-fd7a3b6a9036a1c2ffa4
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  69.3 1.41 1
  69.4 2.97 2
  69.5 4.97 4
  69.6 8.33 8
  69.7 14.97 14
  69.8 25.48 25
  69.9 37.36 37
  70.0 46.71 46
  70.1 51.23 51
  70.2 50.49 50
  70.3 44.04 43
  70.4 31.79 31
  70.5 16.66 16
  70.6 4.28 4
  119.4 2.01 2
  119.5 3.51 3
  119.6 5.79 5
  119.7 10.11 10
  119.8 16.96 16
  119.9 24.49 24
  120.0 29.75 29
  120.1 31.49 31
  120.2 30.6 30
  120.3 27.6 27
  120.4 21.71 21
  120.5 13.17 13
  120.6 4.79 4
  153.7 3.39 3
  153.8 5.35 5
  153.9 7.22 7
  154.0 8.44 8
  154.1 9.03 9
  154.2 9.07 9
  154.3 8.22 8
  154.4 6.15 6
  154.5 3.35 3
  171.8 2.74 2
  171.9 4.33 4
  172.0 5.73 5
  172.1 6.51 6
  172.2 6.44 6
  172.3 5.53 5
  172.4 3.98 3
  172.5 2.2 2
  216.7 2.8 2
  216.8 4.91 4
  216.9 8.49 8
  217.0 12.56 12
  217.1 15.36 15
  217.2 15.99 15
  217.3 14.72 14
  217.4 11.83 11
  217.5 7.47 7
  217.6 2.86 2
  244.3 1.42 1
  244.4 3.98 3
  244.5 7.83 7
  244.6 12.41 12
  244.7 20.06 20
  244.8 35.26 35
  244.9 58.29 58
  245.0 81.89 81
  245.1 96.95 96
  245.2 100.0 99
  245.3 91.96 91
  245.4 73.28 73
  245.5 45.96 45
  245.6 18.3 18
  245.7 0.6 0
//

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