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
//