MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005446
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005446
RECORD_TITLE: (S)-N-(TERT-BUTOXYCARBONYL)LEUCINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HIRAMA M, TOHOKU UNIV. FACULTY OF SCIENCE DEPT. OF CHEMISTRY YUKIBUNSEKI
LICENSE: CC BY-NC-SA
CH$NAME: (S)-N-(TERT-BUTOXYCARBONYL)LEUCINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H21NO4
CH$EXACT_MASS: 231.14706
CH$SMILES: CC(C)CC([H])(C(O)=O)NC(=O)OC(C)(C)C
CH$IUPAC: InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
CH$LINK: INCHIKEY
MDXGYYOJGPFFJL-QMMMGPOBSA-N
CH$LINK: COMPTOX
DTXSID80884507
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 14 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0019-8900000000-c8effb242d95787befd1
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
18 3.6 36
30 4.5 45
41 6.2 62
43 1.63 16
44 1.1 11
45 0.6 6
56 3.2 32
57 1.31 13
58 4.6 46
59 14 140
60 2 20
61 0.04 0
70 3.2 32
74 2.9 29
75 2.4 24
76 0.04 0
86 99.99 999
87 8 80
88 1.1 11
89 0.07 1
101 13.1 131
102 0.6 6
112 3.9 39
114 0.25 3
119 10.1 101
130 76.4 764
131 14.8 148
132 0.55 6
133 0.7 7
142 2.2 22
143 0.3 3
157 0.3 3
158 5.6 56
159 0.5 5
160 1.4 14
172 0.04 0
173 0.5 5
174 0.7 7
175 3 30
176 0.7 7
177 0.6 6
178 0.3 3
186 38.8 388
187 0.36 4
188 1 10
232 1.1 11
//
system version 2.2.6-SNAPSHOT