MassBank Record: MSBNK-Kazusa-KZ000216
ACCESSION: MSBNK-Kazusa-KZ000216
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_P000141
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 2214.7
AC$CHROMATOGRAPHY: RETENTION_TIME 1005.96 sec
MS$FOCUSED_ION: BASE_PEAK 246
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00kk-2950000000-8901bc9a710fac996fbc
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
82 4 4
83 20 20
84 96 96
85 21 21
86 34 34
87 75 75
88 190 190
89 413 413
90 62 62
91 94 94
92 24 24
93 18 18
94 8 8
95 4 4
96 2 2
97 1 1
98 7 7
99 9 9
100 19 19
101 114 114
102 64 64
103 154 154
104 55 55
105 59 59
106 11 11
107 7 7
108 3 3
109 1 1
110 1 1
111 2 2
112 3 3
113 11 11
114 219 219
115 441 441
116 198 198
117 90 90
118 26 26
119 25 25
120 9 9
121 4 4
122 1 1
123 1 1
126 2 2
127 11 11
128 86 86
129 52 52
130 215 215
131 73 73
132 51 51
133 23 23
134 16 16
135 4 4
136 1 1
139 1 1
140 6 6
141 57 57
142 221 221
143 160 160
144 89 89
145 54 54
146 86 86
147 26 26
148 9 9
149 2 2
150 1 1
153 1 1
154 8 8
155 18 18
156 58 58
157 24 24
158 60 60
159 21 21
160 36 36
161 9 9
162 9 9
163 2 2
164 1 1
167 2 2
168 6 6
169 25 25
170 42 42
171 32 32
172 47 47
173 63 63
174 52 52
175 10 10
176 6 6
177 1 1
181 8 8
182 8 8
183 7 7
184 23 23
185 21 21
186 68 68
187 22 22
188 97 97
189 88 88
190 17 17
191 3 3
195 8 8
196 2 2
197 12 12
198 5 5
199 54 54
200 16 16
201 11 11
202 5 5
203 5 5
204 128 128
205 25 25
206 7 7
209 1 1
211 2 2
212 2 2
213 24 24
214 139 139
215 503 503
216 157 157
217 36 36
218 6 6
219 8 8
220 3 3
221 1 1
228 1 1
229 1 1
230 2 2
231 5 5
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 27 27
246 999 999
247 199 199
248 52 52
249 6 6
//