MassBank Record: MSBNK-RIKEN-PR010170
ACCESSION: MSBNK-RIKEN-PR010170
RECORD_TITLE: Isoguvacine; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2012.10.22)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: Isoguvacine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H9NO2
CH$EXACT_MASS: 127.06333
CH$SMILES: OC(=O)C(C1)=CCNC1
CH$IUPAC: InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
CH$LINK: CAS
64603-90-3
CH$LINK: KEGG
C13694
CH$LINK: PUBCHEM 586283
CH$LINK: INCHIKEY
KRVDMABBKYMBHG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30214855
AC$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 1525.9
AC$CHROMATOGRAPHY: RETENTION_TIME 411.37 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C12H25NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 271.14238
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0fk9-9700000000-f4440db0566def93274e
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
60 27 27
61 27 27
62 3 3
63 3 3
64 1 1
65 7 7
66 18 18
67 16 16
69 7 7
70 12 12
71 15 15
72 30 30
73 999 999
74 92 92
75 110 110
76 10 10
77 31 31
78 20 20
79 18 18
80 71 71
81 104 104
82 48 48
83 31 31
84 18 18
85 23 23
86 202 202
87 22 22
88 9 9
89 2 2
91 1 1
92 5 5
93 3 3
94 6 6
95 9 9
96 5 5
97 14 14
98 5 5
99 4 4
100 23 23
101 81 81
102 11 11
103 10 10
104 1 1
105 2 2
106 12 12
107 4 4
108 22 22
109 18 18
110 6 6
111 24 24
112 9 9
113 5 5
114 1 1
115 2 2
116 2 2
117 7 7
118 1 1
119 4 4
120 2 2
121 8 8
122 5 5
123 1 1
124 5 5
125 2 2
126 3 3
127 1 1
128 2 2
129 1 1
130 1 1
131 10 10
132 2 2
133 25 25
134 4 4
135 2 2
136 6 6
137 2 2
138 20 20
139 7 7
140 4 4
141 1 1
143 1 1
147 94 94
148 16 16
149 8 8
150 3 3
151 3 3
152 73 73
153 38 38
154 803 803
155 149 149
156 43 43
157 6 6
158 1 1
166 3 3
167 1 1
168 1 1
169 1 1
170 1 1
180 12 12
181 28 28
182 42 42
183 10 10
184 4 4
196 1 1
197 1 1
198 2 2
199 1 1
211 3 3
212 1 1
226 1 1
228 4 4
229 1 1
243 3 3
255 8 8
256 58 58
257 13 13
258 5 5
268 1 1
270 6 6
271 44 44
272 10 10
273 4 4
//