MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000088
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000088
RECORD_TITLE: N-ACETYL-ISOLEUCINE METHYLESTER; 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$NAME: N-ACETYL-ISOLEUCINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H17NO3
CH$EXACT_MASS: 187.12084
CH$SMILES: CCC([H])(C)C([H])(NC(C)=O)C(=O)OC
CH$IUPAC: InChI=1S/C9H17NO3/c1-5-6(2)8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t6-,8-/m0/s1
CH$LINK: INCHIKEY
JPQWQTHLAKUOOA-XPUUQOCRSA-N
AC$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: splash10-004u-9100000000-34da34048ae8753af128
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
14 1.2 12
15 41.3 413
26 1.2 12
27 1.47 15
28 32.8 328
29 25.3 253
30 41 410
31 0.14 1
33 13.9 139
39 10 100
40 1.4 14
41 3.04 30
42 6.5 65
43 90.9 909
45 10.8 108
46 0.15 2
53 2 20
54 3.1 31
55 4.6 46
56 1.61 16
57 18.9 189
58 3.1 31
59 3.7 37
60 2.02 20
67 1.9 19
68 2.5 25
69 15.8 158
70 0.71 7
71 8.3 83
72 4.9 49
74 6.2 62
84 0.49 5
85 2.8 28
86 99.99 999
87 6.9 69
88 5.02 50
89 20.9 209
90 3.7 37
96 5.9 59
97 0.34 3
98 1.9 19
99 55.6 556
100 4 40
113 0.17 2
116 2.2 22
126 2.8 28
128 89.6 896
129 0.85 9
130 1.9 19
131 13.1 131
144 1.5 15
155 0.12 1
156 1.7 17
187 0.8 8
//
system version 2.2.8-SNAPSHOT