MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007412
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007412
RECORD_TITLE: GLYCYLGLYCYLGLYCYLGLYCINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: GLYCYLGLYCYLGLYCYLGLYCINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14N4O5
CH$EXACT_MASS: 246.09642
CH$SMILES: NCC(=O)NCC(=O)NCC(=O)NCC(O)=O
CH$IUPAC: InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)
CH$LINK: CAS
637-84-3
CH$LINK: INCHIKEY
QMOQBVOBWVNSNO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50213103
AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-01u3-9200000000-7ed4cef5055864751b3c
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
26 2.52 25
27 12.41 124
28 69.11 691
29 28.53 285
30 99.99 999
31 3.9 39
39 2.32 23
40 2.64 26
41 10.28 103
42 30.1 301
43 20.17 202
44 32.46 325
45 2.92 29
52 1.34 13
53 1.42 14
54 7.37 74
55 13.12 131
56 8.08 81
57 2.44 24
58 4.49 45
59 2.36 24
67 1.06 11
68 2.99 30
69 2.48 25
70 1.3 13
71 33.64 336
72 3.15 32
74 1.22 12
75 4.22 42
80 1.38 14
81 1.77 18
82 1.77 18
83 1.3 13
85 2.76 28
86 5.2 52
96 2.17 22
97 1.26 13
98 6.93 69
100 1.58 16
111 1.85 19
112 1.77 18
113 1.06 11
114 77.49 775
115 4.41 44
124 1.06 11
125 4.02 40
128 1.1 11
153 10.64 106
154 1.1 11
156 1.58 16
//
system version 2.2.6-SNAPSHOT