ACCESSION: MSBNK-RIKEN_NPDepo-NGA00555
RECORD_TITLE: Cyclo(phenylalanylleucyl), (3S,6S)-form; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0229-3980000000-23e513df58c79c8dbb1c
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  85.4 2.98 2
  85.5 4.56 4
  85.6 7.07 7
  85.7 12.3 12
  85.8 21.95 21
  85.9 34.5 34
  86.0 44.88 44
  86.1 48.72 48
  86.2 45.56 45
  86.3 37.18 37
  86.4 25.34 25
  86.5 12.61 12
  86.6 2.89 2
  119.2 1.38 1
  119.3 3.09 3
  119.4 6.35 6
  119.5 11.47 11
  119.6 20.85 20
  119.7 38.17 38
  119.8 62.89 62
  119.9 86.88 86
  120.0 100.0 99
  120.1 99.34 99
  120.2 90.04 89
  120.3 76.78 76
  120.4 58.96 58
  120.5 36.27 36
  120.6 14.28 14
  120.7 0.93 0
  187.6 2.0 1
  187.7 3.93 3
  187.8 7.77 7
  187.9 13.2 13
  188.0 18.83 18
  188.1 23.14 23
  188.2 24.88 24
  188.3 22.76 22
  188.4 16.59 16
  188.5 8.6 8
  188.6 2.35 2
  215.5 2.08 2
  215.6 3.35 3
  215.7 5.73 5
  215.8 9.51 9
  215.9 13.76 13
  216.0 17.13 17
  216.1 19.14 19
  216.2 19.85 19
  216.3 18.44 18
  216.4 13.85 13
  216.5 7.21 7
  216.6 1.62 1
  232.4 2.37 2
  232.5 3.5 3
  232.6 4.97 4
  232.7 7.81 7
  232.8 12.69 12
  232.9 18.46 18
  233.0 22.74 22
  233.1 24.33 24
  233.2 24.29 24
  233.3 23.52 23
  233.4 20.61 20
  233.5 14.14 14
  233.6 6.01 6
  233.7 0.46 0
  260.3 2.45 2
  260.4 4.7 4
  260.5 7.54 7
  260.6 11.37 11
  260.7 18.36 18
  260.8 30.78 30
  260.9 47.92 47
  261.0 65.21 65
  261.1 76.61 76
  261.2 78.17 78
  261.3 69.5 69
  261.4 52.87 52
  261.5 32.19 32
  261.6 13.11 13
  261.7 1.12 1
//