MassBank Record: MSBNK-Kazusa-KZ000217
ACCESSION: MSBNK-Kazusa-KZ000217
RECORD_TITLE: Indole-3-carboxyaldehyde; GC-EI-TOF; MS; 1 TMS; BP:246
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_01533_P000143
CH$NAME: Indole-3-carboxyaldehyde
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H7NO
CH$EXACT_MASS: 145.05276
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
CH$LINK: CAS
487-89-8
CH$LINK: KEGG
C08493
CH$LINK: INCHIKEY
OLNJUISKUQQNIM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5060069
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 2260.8
AC$CHROMATOGRAPHY: RETENTION_TIME 1022.46 sec
MS$FOCUSED_ION: BASE_PEAK 246
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00kb-2960000000-0b154d6ce8924292e9ed
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
82 3 3
83 17 17
84 83 83
85 19 19
86 31 31
87 67 67
88 163 163
89 397 397
90 58 58
91 84 84
92 22 22
93 17 17
94 8 8
95 4 4
96 2 2
97 1 1
98 6 6
99 8 8
100 17 17
101 105 105
102 57 57
103 134 134
104 48 48
105 55 55
106 10 10
107 7 7
108 3 3
109 1 1
110 1 1
111 2 2
112 3 3
113 10 10
114 204 204
115 409 409
116 177 177
117 81 81
118 24 24
119 23 23
120 9 9
121 3 3
122 1 1
123 2 2
126 2 2
127 12 12
128 79 79
129 48 48
130 193 193
131 66 66
132 46 46
133 20 20
134 14 14
135 4 4
136 1 1
139 1 1
140 6 6
141 58 58
142 206 206
143 145 145
144 76 76
145 50 50
146 80 80
147 23 23
148 8 8
149 2 2
150 1 1
153 1 1
154 8 8
155 16 16
156 56 56
157 23 23
158 58 58
159 19 19
160 32 32
161 8 8
162 8 8
163 2 2
164 1 1
167 2 2
168 6 6
169 24 24
170 41 41
171 33 33
172 51 51
173 64 64
174 42 42
175 7 7
176 5 5
177 1 1
181 8 8
182 8 8
183 6 6
184 21 21
185 22 22
186 66 66
187 29 29
188 88 88
189 78 78
190 15 15
191 3 3
195 6 6
196 2 2
197 10 10
198 5 5
199 63 63
200 20 20
201 12 12
202 5 5
203 4 4
204 108 108
205 22 22
206 6 6
207 1 1
209 1 1
211 2 2
212 2 2
213 24 24
214 162 162
215 470 470
216 144 144
217 33 33
218 6 6
219 8 8
220 3 3
221 1 1
227 1 1
228 1 1
229 1 1
230 2 2
231 4 4
232 2 2
233 1 1
234 1 1
235 1 1
236 1 1
237 1 1
238 1 1
244 1 1
245 18 18
246 999 999
247 198 198
248 51 51
249 5 5
//