ACCESSION: MSBNK-Osaka_Univ-OUF00070
RECORD_TITLE: 5-Aminolevulinic acid; GC-EI-TOF; MS; n TMS; RT:671.656 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$NAME: 5-Amino-Levulinate
CH$NAME: 5-Aminolevulinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₃
CH$EXACT_MASS: 131.05824
CH$SMILES: NCC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
CH$LINK: CAS 106-60-5
CH$LINK: CHEBI 17549 356416
CH$LINK: CHEMSPIDER 134
CH$LINK: KEGG C00430 D02908
CH$LINK: PUBCHEM CID:137
CH$LINK: INCHIKEY ZGXJTSGNIOSYLO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8048490

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$CHROMATOGRAPHY: RETENTION_INDEX 1755.535
AC$CHROMATOGRAPHY: RETENTION_TIME 671.656 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00dr-2911000000-d5b5567862328f5a46cd
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
  85 47 47
  86 747 747
  87 86 86
  88 45 45
  89 337 337
  90 31 31
  91 22 22
  92 4 4
  93 4 4
  94 6 6
  95 4 4
  96 5 5
  97 7 7
  98 22 22
  99 33 33
  100 419 419
  101 122 122
  102 179 179
  103 38 38
  104 13 13
  105 7 7
  106 1 1
  107 1 1
  108 1 1
  109 2 2
  110 9 9
  111 18 18
  112 40 40
  113 32 32
  114 45 45
  115 31 31
  116 74 74
  117 117 117
  118 32 32
  119 17 17
  120 3 3
  121 1 1
  122 1 1
  123 1 1
  124 7 7
  125 13 13
  126 17 17
  127 20 20
  128 49 49
  129 62 62
  130 145 145
  131 61 61
  132 31 31
  133 75 75
  134 13 13
  135 8 8
  136 2 2
  137 2 2
  138 2 2
  139 22 22
  140 40 40
  141 17 17
  142 16 16
  143 10 10
  144 62 62
  145 14 14
  146 38 38
  147 194 194
  148 34 34
  149 20 20
  150 3 3
  151 5 5
  152 3 3
  153 5 5
  154 8 8
  155 6 6
  156 257 257
  157 42 42
  158 109 109
  159 28 28
  160 42 42
  161 10 10
  162 4 4
  163 19 19
  164 4 4
  165 3 3
  166 2 2
  167 37 37
  168 12 12
  169 7 7
  170 14 14
  171 14 14
  172 617 617
  173 227 227
  174 999 999
  175 193 193
  176 84 84
  177 12 12
  178 3 3
  181 3 3
  182 3 3
  183 39 39
  184 11 11
  185 61 61
  186 28 28
  187 43 43
  188 12 12
  189 11 11
  190 7 7
  191 5 5
  192 1 1
  195 1 1
  196 2 2
  197 37 37
  198 14 14
  199 222 222
  200 50 50
  201 22 22
  202 11 11
  203 3 3
  204 3 3
  205 1 1
  206 1 1
  211 6 6
  212 50 50
  213 58 58
  214 49 49
  215 18 18
  216 7 7
  217 11 11
  218 3 3
  219 1 1
  223 1 1
  225 5 5
  226 3 3
  227 8 8
  228 6 6
  229 3 3
  230 11 11
  231 5 5
  232 1 1
  239 37 37
  240 14 14
  241 16 16
  242 8 8
  243 7 7
  244 134 134
  245 32 32
  246 36 36
  247 8 8
  248 5 5
  249 1 1
  254 1 1
  255 16 16
  256 6 6
  257 14 14
  258 5 5
  259 1 1
  260 1 1
  269 1 1
  270 1 1
  271 1 1
  272 1 1
  273 17 17
  274 5 5
  275 2 2
  276 1 1
  285 8 8
  286 4 4
  287 9 9
  288 4 4
  289 2 2
  302 1 1
  303 1 1
  313 2 2
  314 1 1
  315 1 1
  328 2 2
  329 108 108
  330 161 161
  331 78 78
  332 33 33
  333 10 10
  334 2 2
  344 7 7
  345 121 121
  346 52 52
  347 23 23
  348 7 7
  349 2 2
  360 1 1
  361 23 23
  362 11 11
  363 5 5
  364 1 1
//