MassBank Record: MSBNK-Osaka_Univ-OUF00046
ACCESSION: MSBNK-Osaka_Univ-OUF00046
RECORD_TITLE: 3-Amino-2,3-dihydrobenzoic acid; GC-EI-TOF; MS; n TMS; RT:593.072 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: 3-Amino-2,3-dihydrobenzoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H9NO2
CH$EXACT_MASS: 139.06333
CH$SMILES: NC(C=1)CC(=CC1)C(O)=O
CH$IUPAC: InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)
CH$LINK: CAS
59556-18-2
CH$LINK: CHEMSPIDER
3327
CH$LINK: KEGG
C12110
CH$LINK: PUBCHEM
CID:3445
CH$LINK: INCHIKEY
KFNRJXCQEJIBER-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90274399
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1582.708
AC$CHROMATOGRAPHY: RETENTION_TIME 593.072 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0gbc-1910000000-f87ef748bfbe08f8d4db
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
85 27 27
86 66 66
87 21 21
88 19 19
89 24 24
90 15 15
91 66 66
92 133 133
93 362 362
94 521 521
95 72 72
96 26 26
97 30 30
98 25 25
99 14 14
100 416 416
101 64 64
102 247 247
103 94 94
104 36 36
105 450 450
106 60 60
107 22 22
108 17 17
109 31 31
110 42 42
111 14 14
112 23 23
113 16 16
114 3 3
115 20 20
116 11 11
117 41 41
118 20 20
119 37 37
120 131 131
121 114 114
122 32 32
123 78 78
124 117 117
125 27 27
126 61 61
127 29 29
128 16 16
129 12 12
130 17 17
131 47 47
132 47 47
133 66 66
134 79 79
135 184 184
136 70 70
137 22 22
138 10 10
139 13 13
140 24 24
141 10 10
142 6 6
143 4 4
144 2 2
145 1 1
146 28 28
147 580 580
148 133 133
149 76 76
150 668 668
151 142 142
152 63 63
153 11 11
154 7 7
155 2 2
156 4 4
157 6 6
158 9 9
159 3 3
160 5 5
161 3 3
162 12 12
163 6 6
164 84 84
165 355 355
166 999 999
167 222 222
168 164 164
169 41 41
170 10 10
171 1 1
172 21 21
173 4 4
174 12 12
175 3 3
176 13 13
177 4 4
178 52 52
179 192 192
180 41 41
181 17 17
182 9 9
183 14 14
184 56 56
185 9 9
186 3 3
190 3 3
191 1 1
192 115 115
193 114 114
194 121 121
195 37 37
196 16 16
197 4 4
198 1 1
207 2 2
208 21 21
209 11 11
210 7 7
211 10 10
212 1 1
214 1 1
215 1 1
222 32 32
223 31 31
224 20 20
225 6 6
226 1 1
236 1 1
237 1 1
238 8 8
239 4 4
240 7 7
241 2 2
242 1 1
250 1 1
251 1 1
252 5 5
253 2 2
254 4 4
255 4 4
256 15 15
257 6 6
258 1 1
266 53 53
267 46 46
268 221 221
269 60 60
270 23 23
271 4 4
274 1 1
281 11 11
282 19 19
283 277 277
284 75 75
285 30 30
286 6 6
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