MassBank Record: MSBNK-Kazusa-KZ000146
ACCESSION: MSBNK-Kazusa-KZ000146
RECORD_TITLE: Isoguvacine; GC-EI-TOF; MS; 2 TMS; BP:154
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_05469_P000027
CH$NAME: Isoguvacine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H9NO2
CH$EXACT_MASS: 127.06333
CH$SMILES: OC(=O)C(C1)N=CCC1
CH$IUPAC: InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)
CH$LINK: CAS
64603-90-3
CH$LINK: KEGG
C13694
CH$LINK: INCHIKEY
CSDPVAKVEWETFG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50952722
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$CHROMATOGRAPHY: RETENTION_TIME 751.913 sec
MS$FOCUSED_ION: BASE_PEAK 154
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0udi-1920000000-ed154476ed2afc3c6faf
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
82 13 13
83 16 16
84 9 9
85 16 16
86 211 211
87 19 19
88 7 7
89 1 1
92 2 2
93 1 1
94 4 4
95 4 4
96 4 4
97 9 9
98 3 3
99 3 3
100 23 23
101 98 98
102 12 12
103 6 6
105 1 1
106 2 2
108 15 15
109 8 8
110 3 3
111 11 11
112 4 4
113 3 3
114 1 1
115 1 1
116 2 2
117 5 5
118 1 1
119 3 3
120 2 2
121 10 10
122 3 3
123 1 1
124 3 3
125 1 1
126 2 2
127 1 1
128 2 2
129 1 1
131 6 6
132 1 1
133 19 19
134 2 2
135 1 1
137 1 1
138 14 14
139 4 4
140 2 2
141 1 1
143 1 1
147 116 116
148 18 18
149 8 8
150 2 2
151 2 2
152 63 63
153 32 32
154 999 999
155 151 151
156 42 42
157 5 5
158 1 1
166 5 5
167 1 1
168 1 1
169 1 1
170 1 1
171 1 1
172 1 1
180 8 8
181 45 45
182 68 68
183 12 12
184 3 3
196 2 2
198 4 4
199 1 1
210 1 1
211 4 4
212 2 2
213 1 1
226 2 2
227 1 1
228 4 4
229 3 3
230 1 1
240 1 1
243 7 7
244 1 1
254 1 1
255 20 20
256 156 156
257 36 36
258 14 14
259 2 2
268 3 3
269 1 1
270 27 27
271 153 153
272 36 36
273 13 13
274 2 2
//