ACCESSION: MSBNK-RIKEN_NPDepo-NGA00554
RECORD_TITLE: Cyclo(phenylalanylleucyl), (3S,6S)-form; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-2920000000-4c9bd81db2abf53a36ab
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  85.2 1.16 1
  85.3 2.5 2
  85.4 4.39 4
  85.5 6.43 6
  85.6 8.78 8
  85.7 12.32 12
  85.8 17.66 17
  85.9 24.01 23
  86.0 29.48 29
  86.1 32.43 32
  86.2 32.08 32
  86.3 27.96 27
  86.4 20.2 20
  86.5 10.72 10
  86.6 2.94 2
  119.2 1.76 1
  119.3 3.61 3
  119.4 6.09 6
  119.5 9.81 9
  119.6 17.5 17
  119.7 32.24 32
  119.8 53.73 53
  119.9 76.84 76
  120.0 94.07 93
  120.1 100.0 99
  120.2 93.53 93
  120.3 76.32 76
  120.4 51.55 51
  120.5 25.21 25
  120.6 5.55 5
  120.7 0.0 0
  187.5 2.68 2
  187.6 3.82 3
  187.7 6.09 6
  187.8 10.05 10
  187.9 14.91 14
  188.0 19.06 19
  188.1 21.54 21
  188.2 22.42 22
  188.3 21.7 21
  188.4 18.56 18
  188.5 12.76 12
  188.6 6.03 6
  188.7 1.06 1
  215.6 2.27 2
  215.7 3.65 3
  215.8 6.56 6
  215.9 10.07 10
  216.0 12.27 12
  216.1 12.43 12
  216.2 11.54 11
  216.3 10.45 10
  216.4 8.65 8
  216.5 5.6 5
  216.6 2.25 2
  232.7 1.68 1
  232.8 3.14 3
  232.9 5.17 5
  233.0 6.96 6
  233.1 8.13 8
  233.2 8.88 8
  233.3 8.97 8
  233.4 7.6 7
  233.5 4.75 4
  233.6 1.74 1
  260.7 1.45 1
  260.8 3.07 3
  260.9 5.34 5
  261.0 7.4 7
  261.1 8.8 8
  261.2 9.3 9
  261.3 8.46 8
  261.4 6.09 6
  261.5 3.02 3
//