ACCESSION: MSBNK-RIKEN_NPDepo-NGA00556
RECORD_TITLE: Cyclo(phenylalanylleucyl), (3S,6S)-form; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$NAME: Cyclo(phenylalanylleucyl), (3S,6S)-form
CH$COMPOUND_CLASS: Aminoacids and peptides
CH$FORMULA: C₁₅H₂₀N₂O₂
CH$EXACT_MASS: 260.3389
CH$SMILES: CC(C)C[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C1O
CH$IUPAC: InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1
CH$LINK: INCHIKEY QPDMOMIYLJMOQJ-STQMWFEESA-N
CH$LINK: COMPTOX DTXSID20993602
CH$LINK: PUBCHEM CID:7076347

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$SPLASH: splash10-03di-0290000000-7582160bded126f2d435
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  85.6 2.53 2
  85.7 4.08 4
  85.8 5.95 5
  85.9 7.78 7
  86.0 9.23 9
  86.1 10.04 10
  86.2 9.97 9
  86.3 8.66 8
  86.4 6.05 6
  86.5 2.89 2
  119.4 0.95 0
  119.5 2.36 2
  119.6 5.5 5
  119.7 10.24 10
  119.8 15.38 15
  119.9 19.49 19
  120.0 21.91 21
  120.1 22.65 22
  120.2 21.71 21
  120.3 18.74 18
  120.4 13.59 13
  120.5 7.31 7
  120.6 2.03 2
  232.6 1.33 1
  232.7 2.65 2
  232.8 4.92 4
  232.9 7.69 7
  233.0 9.96 9
  233.1 11.13 11
  233.2 11.26 11
  233.3 10.34 10
  233.4 8.0 7
  233.5 4.54 4
  233.6 1.36 1
  260.2 1.3 1
  260.3 3.16 3
  260.4 6.2 6
  260.5 9.48 9
  260.6 12.44 12
  260.7 17.31 17
  260.8 28.74 28
  260.9 49.18 49
  261.0 74.22 74
  261.1 93.98 93
  261.2 100.0 99
  261.3 90.27 90
  261.4 68.4 68
  261.5 41.07 41
  261.6 16.44 16
  261.7 1.37 1
//