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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03433

(3R,8aS)-Cyclo(phenylalanylprolyl); LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03433
RECORD_TITLE: (3R,8aS)-Cyclo(phenylalanylprolyl); LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-00di-7900000000-d9e49b30f2d498b65f1c
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  69.2 0.73 0
  69.3 2.71 2
  69.4 6.27 6
  69.5 11.0 10
  69.6 17.95 17
  69.7 30.56 30
  69.8 50.67 50
  69.9 74.0 73
  70.0 92.25 92
  70.1 100.0 99
  70.2 96.77 96
  70.3 83.25 83
  70.4 60.22 60
  70.5 32.63 32
  70.6 9.84 9
  70.7 0.0 0
  97.6 2.15 2
  97.7 3.7 3
  97.8 6.1 6
  97.9 8.45 8
  98.0 9.55 9
  98.1 9.24 9
  98.2 8.33 8
  98.3 7.18 7
  98.4 5.34 5
  98.5 2.82 2
  119.3 1.46 1
  119.4 3.25 3
  119.5 5.91 5
  119.6 10.87 10
  119.7 20.16 20
  119.8 33.56 33
  119.9 47.08 47
  120.0 55.79 55
  120.1 58.03 57
  120.2 55.33 55
  120.3 48.37 48
  120.4 36.1 36
  120.5 20.01 19
  120.6 5.78 5
  120.7 0.0 0
  152.6 1.47 1
  152.7 2.99 2
  152.8 4.83 4
  152.9 6.31 6
  153.0 6.86 6
  153.1 6.7 6
  153.2 6.84 6
  153.3 7.77 7
  153.4 8.58 8
  153.5 8.51 8
  153.6 9.21 9
  153.7 13.84 13
  153.8 23.42 23
  153.9 34.96 34
  154.0 44.05 44
  154.1 48.13 48
  154.2 46.81 46
  154.3 40.18 40
  154.4 28.93 28
  154.5 15.73 15
  154.6 4.9 4
  154.7 0.11 0
  171.5 2.04 2
  171.6 3.12 3
  171.7 5.01 5
  171.8 8.14 8
  171.9 12.11 12
  172.0 15.83 15
  172.1 18.29 18
  172.2 18.91 18
  172.3 17.23 17
  172.4 13.07 13
  172.5 7.41 7
  172.6 2.37 2
//

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