MassBank Record: NGA03434



 (3R,8aS)-Cyclo(phenylalanylprolyl); LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 244.29582 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$LINK: INCHIKEY QZBUWPVZSXDWSB-NEPJUHHUSA-N
AC$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 //