ACCESSION: MSBNK-Osaka_Univ-OUF00060
RECORD_TITLE: 4-Aminobenzoic acid; GC-EI-TOF; MS; n TMS; RT:706.808 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$NAME: 4-Aminobenzoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.04768
CH$SMILES: Nc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
CH$LINK: CAS 150-13-0
CH$LINK: CHEBI 30753 17836
CH$LINK: CHEMSPIDER 953
CH$LINK: KEGG C00568 D02907 D02906 D02456
CH$LINK: PUBCHEM CID:978
CH$LINK: INCHIKEY ALYNCZNDIQEVRV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6024466

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$CHROMATOGRAPHY: RETENTION_INDEX 1837.988
AC$CHROMATOGRAPHY: RETENTION_TIME 706.808 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-00yl-1960000000-b22b04854c131470802a
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  85 22 22
  86 17 17
  87 17 17
  88 12 12
  89 52 52
  90 55 55
  91 196 196
  92 148 148
  93 70 70
  94 45 45
  95 54 54
  96 42 42
  97 22 22
  98 16 16
  99 8 8
  100 17 17
  101 11 11
  102 23 23
  103 48 48
  104 69 69
  105 87 87
  106 86 86
  107 45 45
  108 41 41
  109 16 16
  110 13 13
  111 14 14
  112 3 3
  113 4 4
  114 3 3
  115 20 20
  116 11 11
  117 48 48
  118 115 115
  119 173 173
  120 285 285
  121 118 118
  122 50 50
  123 33 33
  124 9 9
  125 21 21
  126 101 101
  127 11 11
  128 8 8
  129 6 6
  130 23 23
  131 52 52
  132 184 184
  133 99 99
  134 244 244
  135 56 56
  136 25 25
  137 7 7
  138 3 3
  139 1 1
  140 1 1
  141 3 3
  142 4 4
  143 7 7
  144 8 8
  145 12 12
  146 95 95
  147 118 118
  148 215 215
  149 123 123
  150 196 196
  151 37 37
  152 12 12
  153 3 3
  154 2 2
  155 2 2
  156 2 2
  157 2 2
  158 8 8
  159 4 4
  160 20 20
  161 9 9
  162 91 91
  163 25 25
  164 53 53
  165 21 21
  166 9 9
  167 5 5
  168 3 3
  169 2 2
  170 1 1
  171 1 1
  173 1 1
  174 5 5
  175 4 4
  176 266 266
  177 48 48
  178 177 177
  179 39 39
  180 20 20
  181 6 6
  182 3 3
  183 1 1
  188 1 1
  189 3 3
  190 34 34
  191 14 14
  192 999 999
  193 234 234
  194 93 93
  195 24 24
  196 7 7
  197 2 2
  204 3 3
  205 4 4
  206 128 128
  207 71 71
  208 36 36
  209 19 19
  210 5 5
  211 1 1
  213 1 1
  216 1 1
  217 1 1
  218 2 2
  219 1 1
  220 15 15
  221 9 9
  222 965 965
  223 235 235
  224 107 107
  225 20 20
  226 5 5
  227 1 1
  232 1 1
  233 1 1
  234 2 2
  235 2 2
  236 7 7
  237 4 4
  238 2 2
  239 2 2
  240 1 1
  241 2 2
  242 2 2
  243 1 1
  244 2 2
  245 1 1
  246 2 2
  247 2 2
  248 3 3
  249 2 2
  250 20 20
  251 10 10
  252 5 5
  253 2 2
  254 1 1
  255 1 1
  256 1 1
  264 4 4
  265 11 11
  266 945 945
  267 287 287
  268 110 110
  269 23 23
  270 4 4
  271 2 2
  272 3 3
  273 3 3
  274 4 4
  275 3 3
  276 3 3
  277 3 3
  278 2 2
  280 22 22
  281 566 566
  282 154 154
  283 60 60
  284 11 11
  285 2 2
//