MassBank Record: MSBNK-Kazusa-KZ000006
ACCESSION: MSBNK-Kazusa-KZ000006
RECORD_TITLE: GABA; GC-EI-TOF; MS; 3 TMS; BP:174
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01719_P000037
CH$NAME: 4-Aminobutyric acid
CH$NAME: GABA
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.06333
CH$SMILES: NCCCC(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
CH$LINK: CAS
56-12-2
CH$LINK: KEGG
C00334
CH$LINK: INCHIKEY
BTCSSZJGUNDROE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6035106
AC$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: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1548.2
AC$CHROMATOGRAPHY: RETENTION_TIME 716.713 sec
MS$FOCUSED_ION: BASE_PEAK 174
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00dj-1900000000-f831f79dfcaeffa8b177
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
82 7 7
83 7 7
84 27 27
85 35 35
86 456 456
87 59 59
88 23 23
89 12 12
90 1 1
91 1 1
92 1 1
93 1 1
95 1 1
96 2 2
97 5 5
98 21 21
99 36 36
100 258 258
101 56 56
102 39 39
103 21 21
104 4 4
105 7 7
106 1 1
110 3 3
111 2 2
112 24 24
113 21 21
114 42 42
115 36 36
116 39 39
117 57 57
118 11 11
119 15 15
120 2 2
121 1 1
124 3 3
125 1 1
126 6 6
127 3 3
128 17 17
129 24 24
130 98 98
131 81 81
132 25 25
133 115 115
134 17 17
135 9 9
136 1 1
137 1 1
139 1 1
140 28 28
141 5 5
142 105 105
143 107 107
144 32 32
145 13 13
146 39 39
147 579 579
148 93 93
149 52 52
150 6 6
151 2 2
154 2 2
155 1 1
156 33 33
157 11 11
158 17 17
159 4 4
160 4 4
161 2 2
168 1 1
170 5 5
171 2 2
172 45 45
173 10 10
174 999 999
175 192 192
176 86 86
177 10 10
178 2 2
186 4 4
187 3 3
188 3 3
189 2 2
190 1 1
198 2 2
200 5 5
201 1 1
202 1 1
203 1 1
204 3 3
205 2 2
214 20 20
215 5 5
216 92 92
217 18 18
218 8 8
219 6 6
220 2 2
221 1 1
228 1 1
230 8 8
231 2 2
232 2 2
246 36 36
247 8 8
248 3 3
288 1 1
303 6 6
304 173 173
305 51 51
306 25 25
307 4 4
308 1 1
//
system version 2.2.6-SNAPSHOT