MassBank Record: 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) \n

ACCESSION: 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 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$SPLASH: splash10-00di-7900000000-d9e49b30f2d498b65f1c PK$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 //