MassBank Record: 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) \n

ACCESSION: 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 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$SPLASH: splash10-0002-4390000000-fd7a3b6a9036a1c2ffa4 PK$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 //