MassBank Record: MSBNK-Kazusa-KZ000039
ACCESSION: MSBNK-Kazusa-KZ000039
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_01542_P000119
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 1622.6
AC$CHROMATOGRAPHY: RETENTION_TIME 757.963 sec
MS$FOCUSED_ION: BASE_PEAK 154
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0udi-2900000000-69a4768f7423b3734587
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
82 81 81
83 29 29
84 16 16
85 22 22
86 205 205
87 21 21
88 8 8
89 1 1
90 1 1
91 1 1
92 4 4
93 3 3
94 6 6
95 8 8
96 5 5
97 13 13
98 4 4
99 3 3
100 22 22
101 76 76
102 10 10
103 11 11
104 1 1
105 2 2
106 17 17
107 6 6
108 21 21
109 21 21
110 6 6
111 23 23
112 7 7
113 4 4
114 1 1
115 2 2
116 2 2
117 6 6
118 1 1
119 3 3
120 2 2
121 6 6
122 3 3
123 1 1
124 4 4
125 1 1
126 2 2
127 1 1
128 2 2
129 1 1
131 7 7
132 2 2
133 16 16
134 2 2
135 1 1
136 8 8
137 2 2
138 15 15
139 6 6
140 3 3
141 1 1
143 1 1
147 92 92
148 16 16
149 9 9
150 3 3
151 3 3
152 90 90
153 48 48
154 999 999
155 157 157
156 42 42
157 5 5
158 1 1
166 3 3
167 1 1
168 1 1
169 1 1
170 1 1
180 24 24
181 32 32
182 49 49
183 11 11
184 6 6
185 1 1
196 1 1
197 1 1
198 2 2
199 2 2
211 3 3
212 1 1
226 1 1
228 3 3
229 1 1
243 3 3
255 8 8
256 62 62
257 14 14
258 5 5
268 1 1
270 7 7
271 42 42
272 10 10
273 3 3
//
system version 2.2.6-SNAPSHOT