ACCESSION: MSBNK-RIKEN_NPDepo-NGA03434
RECORD_TITLE: (3R,8aS)-Cyclo(phenylalanylprolyl); LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-7930000000-6b155b39758c58e9db8f
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  69.2 1.25 1
  69.3 3.73 3
  69.4 7.04 7
  69.5 10.6 10
  69.6 17.11 17
  69.7 31.57 31
  69.8 54.52 54
  69.9 78.53 78
  70.0 94.54 94
  70.1 100.0 99
  70.2 97.73 97
  70.3 88.19 88
  70.4 68.38 68
  70.5 40.03 39
  70.6 13.34 13
  70.7 0.0 0
  97.7 1.83 1
  97.8 3.46 3
  97.9 5.32 5
  98.0 6.41 6
  98.1 6.33 6
  98.2 5.46 5
  98.3 4.22 4
  98.4 2.69 2
  119.2 0.86 0
  119.3 2.81 2
  119.4 5.22 5
  119.5 7.63 7
  119.6 11.28 11
  119.7 18.93 18
  119.8 32.07 32
  119.9 48.26 48
  120.0 61.98 61
  120.1 68.7 68
  120.2 67.52 67
  120.3 59.41 59
  120.4 45.12 45
  120.5 26.87 26
  120.6 10.07 10
  120.7 0.53 0
  153.5 4.35 4
  153.6 5.26 5
  153.7 9.28 9
  153.8 16.7 16
  153.9 25.05 25
  154.0 31.41 31
  154.1 34.78 34
  154.2 35.44 35
  154.3 32.89 32
  154.4 25.94 25
  154.5 15.4 15
  154.6 5.22 5
  154.7 0.0 0
  171.6 2.35 2
  171.7 4.26 4
  171.8 7.9 7
  171.9 12.41 12
  172.0 16.25 16
  172.1 18.53 18
  172.2 19.27 19
  172.3 18.2 18
  172.4 14.68 14
  172.5 9.08 9
  172.6 3.47 3
  216.6 1.77 1
  216.7 3.05 3
  216.8 6.1 6
  216.9 10.78 10
  217.0 15.33 15
  217.1 17.86 17
  217.2 18.06 18
  217.3 16.72 16
  217.4 13.93 13
  217.5 9.36 9
  217.6 4.1 4
  244.5 2.91 2
  244.6 4.0 3
  244.7 7.0 6
  244.8 13.81 13
  244.9 23.86 23
  245.0 33.41 33
  245.1 38.57 38
  245.2 38.36 38
  245.3 33.89 33
  245.4 25.98 25
  245.5 15.7 15
  245.6 5.91 5
  245.7 0.19 0
//