ACCESSION: MSBNK-RIKEN_NPDepo-NGA00553
RECORD_TITLE: Cyclo(phenylalanylleucyl), (3S,6S)-form; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-00di-2900000000-4c4a8ce771efe994fba6
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  71.5 1.77 1
  71.6 2.95 2
  71.7 4.63 4
  71.8 6.67 6
  71.9 8.52 8
  72.0 9.46 9
  72.1 9.01 9
  72.2 7.15 7
  72.3 4.43 4
  72.4 1.88 1
  85.5 3.52 3
  85.6 5.06 5
  85.7 8.4 8
  85.8 13.67 13
  85.9 19.83 19
  86.0 24.61 24
  86.1 25.99 25
  86.2 23.91 23
  86.3 19.67 19
  86.4 14.11 14
  86.5 7.84 7
  86.6 2.43 2
  90.6 1.76 1
  90.7 3.25 3
  90.8 4.84 4
  90.9 6.04 6
  91.0 6.8 6
  91.1 6.96 6
  91.2 5.99 5
  91.3 3.91 3
  102.6 2.28 2
  102.7 4.15 4
  102.8 5.66 5
  102.9 6.14 6
  103.0 5.86 5
  103.1 5.4 5
  103.2 4.68 4
  103.3 3.37 3
  104.5 2.24 2
  104.6 3.7 3
  104.7 5.85 5
  104.8 8.19 8
  104.9 10.38 10
  105.0 12.44 12
  105.1 13.98 13
  105.2 13.84 13
  105.3 11.15 11
  105.4 6.69 6
  105.5 2.47 2
  112.6 1.97 1
  112.7 3.24 3
  112.8 4.64 4
  112.9 5.74 5
  113.0 6.16 6
  113.1 5.84 5
  113.2 4.96 4
  113.3 3.9 3
  113.4 3.19 3
  113.5 3.39 3
  113.6 4.69 4
  113.7 6.51 6
  113.8 8.0 7
  113.9 8.82 8
  114.0 9.33 9
  114.1 9.8 9
  114.2 9.75 9
  114.3 8.28 8
  114.4 5.32 5
  114.5 2.11 2
  119.2 1.59 1
  119.3 3.16 3
  119.4 5.76 5
  119.5 10.26 10
  119.6 19.54 19
  119.7 36.37 36
  119.8 59.24 59
  119.9 81.36 81
  120.0 95.67 95
  120.1 100.0 99
  120.2 95.37 95
  120.3 81.04 80
  120.4 56.39 56
  120.5 27.5 27
  120.6 5.76 5
  120.7 0.0 0
  131.7 2.01 2
  131.8 3.67 3
  131.9 5.74 5
  132.0 7.64 7
  132.1 8.85 8
  132.2 8.81 8
  132.3 7.12 7
  132.4 4.27 4
  132.5 1.59 1
  187.6 2.08 2
  187.7 3.59 3
  187.8 6.12 6
  187.9 9.24 9
  188.0 11.97 11
  188.1 13.38 13
  188.2 12.97 12
  188.3 10.66 10
  188.4 6.97 6
  188.5 3.14 3
//