MassBank Record: MSBNK-RIKEN-PR010116
ACCESSION: MSBNK-RIKEN-PR010116
RECORD_TITLE: N-Acetyl-DL-serine; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: N-Acetyl-DL-serine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.05316
CH$SMILES: OCC(NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)
CH$LINK: CAS
97-14-3
CH$LINK: INCHIKEY
JJIHLJJYMXLCOY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60326233
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 1497
AC$CHROMATOGRAPHY: RETENTION_TIME 369.241 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C11H25NO4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 291.13221
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-8900000000-ab0e87e5d8b36aa37e5a
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
60 17 17
61 46 46
62 4 4
63 3 3
65 1 1
66 5 5
67 2 2
68 4 4
69 2 2
70 10 10
71 8 8
72 30 30
73 999 999
74 101 101
75 285 285
76 30 30
77 42 42
78 5 5
79 21 21
80 2 2
82 3 3
83 3 3
84 90 90
85 15 15
86 15 15
87 15 15
88 22 22
89 15 15
90 3 3
91 3 3
92 1 1
93 2 2
94 1 1
95 1 1
98 6 6
99 35 35
100 104 104
101 68 68
102 24 24
103 220 220
104 21 21
105 11 11
111 5 5
112 21 21
113 3 3
114 13 13
115 15 15
116 293 293
117 54 54
118 19 19
119 7 7
120 1 1
127 1 1
128 6 6
129 12 12
130 22 22
131 23 23
132 131 131
133 52 52
134 11 11
135 5 5
140 2 2
141 1 1
142 18 18
143 31 31
144 102 102
145 20 20
146 18 18
147 99 99
148 16 16
149 15 15
150 2 2
151 1 1
156 26 26
157 11 11
158 73 73
159 15 15
160 6 6
161 1 1
163 1 1
171 68 68
172 11 11
173 7 7
174 95 95
175 14 14
176 5 5
177 2 2
184 14 14
185 2 2
186 136 136
187 18 18
188 7 7
189 2 2
190 1 1
201 26 26
202 4 4
203 1 1
204 3 3
217 20 20
218 7 7
219 3 3
231 1 1
232 1 1
248 5 5
249 1 1
258 3 3
261 79 79
262 17 17
263 7 7
264 1 1
276 16 16
277 3 3
278 1 1
//
system version 2.2.8-SNAPSHOT