MassBank Record: MSBNK-RIKEN_NPDepo-NGA00553
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
//
system version 2.2.8-SNAPSHOT