MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000089
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000089
RECORD_TITLE: N-ACETYL-VALINE 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$NAME: N-ACETYL-VALINE METHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H15NO3
CH$EXACT_MASS: 173.10519
CH$SMILES: COC(=O)C([H])(NC(C)=O)C(C)C
CH$IUPAC: InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)/t7-/m0/s1
CH$LINK: INCHIKEY
KCHNPFJMSOGXIT-ZETCQYMHSA-N
CH$LINK: COMPTOX
DTXSID30348548
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$SPLASH: splash10-022c-9100000000-22609d8ed02f02a27152
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
14 1.2 12
15 29 290
27 9 90
28 2.37 24
29 5.7 57
30 9 90
31 1.1 11
33 0.82 8
39 7 70
40 1.7 17
41 9.8 98
42 0.45 5
43 58.2 582
44 1.7 17
45 1.2 12
53 0.1 1
54 2.1 21
55 18.7 187
56 10.7 107
57 0.8 8
59 2.4 24
60 14.3 143
69 1.3 13
70 0.52 5
71 4.8 48
72 99.99 999
73 5.4 54
74 0.26 3
82 1.6 16
83 2.8 28
84 1 10
88 3.71 37
89 6.5 65
98 1.5 15
99 15.8 158
100 0.12 1
102 1 10
114 52.1 521
115 4.4 44
116 0.14 1
126 1 10
130 1.9 19
131 3.7 37
142 0.13 1
173 0.9 9
//