MassBank Record: MSBNK-Kazusa-KZ000097
ACCESSION: MSBNK-Kazusa-KZ000097
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_04987_P000048
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$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 718.863 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: splash10-00di-1900000000-73bbf2ee0803f058dbed
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
82 3 3
83 4 4
84 11 11
85 20 20
86 281 281
87 39 39
88 16 16
89 7 7
90 1 1
96 1 1
97 3 3
98 13 13
99 23 23
100 163 163
101 34 34
102 28 28
103 12 12
104 3 3
105 3 3
110 2 2
111 1 1
112 14 14
113 13 13
114 26 26
115 21 21
116 23 23
117 33 33
118 7 7
119 10 10
120 1 1
121 1 1
124 2 2
125 1 1
126 3 3
127 2 2
128 12 12
129 12 12
130 57 57
131 51 51
132 17 17
133 75 75
134 12 12
135 7 7
136 1 1
140 19 19
141 4 4
142 71 71
143 75 75
144 22 22
145 9 9
146 28 28
147 369 369
148 73 73
149 41 41
150 5 5
151 1 1
154 1 1
156 20 20
157 7 7
158 12 12
159 3 3
160 3 3
161 1 1
170 5 5
171 2 2
172 46 46
173 10 10
174 999 999
175 194 194
176 88 88
177 11 11
178 2 2
186 2 2
187 2 2
188 1 1
189 1 1
190 1 1
198 1 1
200 3 3
201 1 1
204 2 2
205 1 1
214 11 11
215 3 3
216 50 50
217 11 11
218 6 6
219 4 4
220 1 1
230 4 4
231 1 1
232 1 1
246 19 19
247 5 5
248 2 2
288 1 1
303 8 8
304 57 57
305 28 28
306 14 14
307 3 3
//