ACCESSION: MSBNK-Kazusa-KZ000181
RECORD_TITLE: 5-Aminolevulinic acid; GC-EI-TOF; MS; 3 TMS; BP:174
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_01717_P000112

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: KEGG C00430
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1810.4
AC$CHROMATOGRAPHY: RETENTION_TIME 840.713 sec

MS$FOCUSED_ION: BASE_PEAK 174
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0fki-2910000000-12bd38ce6e25c61b8e60
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  82 65 65
  83 16 16
  84 140 140
  85 57 57
  86 900 900
  87 106 106
  88 54 54
  89 499 499
  90 45 45
  91 30 30
  92 4 4
  93 9 9
  94 6 6
  95 6 6
  96 7 7
  97 10 10
  98 28 28
  99 44 44
  100 561 561
  101 188 188
  102 241 241
  103 50 50
  104 17 17
  105 9 9
  106 2 2
  107 1 1
  108 1 1
  109 2 2
  110 13 13
  111 26 26
  112 56 56
  113 44 44
  114 62 62
  115 42 42
  116 99 99
  117 149 149
  118 39 39
  119 20 20
  120 3 3
  121 2 2
  122 1 1
  123 2 2
  124 10 10
  125 16 16
  126 24 24
  127 26 26
  128 69 69
  129 83 83
  130 188 188
  131 75 75
  132 35 35
  133 92 92
  134 15 15
  135 8 8
  136 2 2
  137 2 2
  138 2 2
  139 29 29
  140 52 52
  141 19 19
  142 20 20
  143 12 12
  144 70 70
  145 16 16
  146 49 49
  147 242 242
  148 42 42
  149 23 23
  150 3 3
  151 5 5
  152 4 4
  153 5 5
  154 10 10
  155 7 7
  156 271 271
  157 43 43
  158 110 110
  159 27 27
  160 38 38
  161 8 8
  162 3 3
  163 20 20
  164 3 3
  165 2 2
  166 2 2
  167 41 41
  168 11 11
  169 7 7
  170 13 13
  171 16 16
  172 578 578
  173 196 196
  174 999 999
  175 197 197
  176 84 84
  177 11 11
  178 2 2
  179 1 1
  180 1 1
  181 4 4
  182 3 3
  183 42 42
  184 11 11
  185 71 71
  186 34 34
  187 48 48
  188 12 12
  189 11 11
  190 9 9
  191 6 6
  192 1 1
  195 1 1
  196 2 2
  197 50 50
  198 17 17
  199 324 324
  200 68 68
  201 31 31
  202 15 15
  203 3 3
  204 4 4
  205 1 1
  211 7 7
  212 77 77
  213 78 78
  214 66 66
  215 22 22
  216 8 8
  217 14 14
  218 4 4
  219 1 1
  223 2 2
  225 5 5
  226 4 4
  227 9 9
  228 8 8
  229 4 4
  230 15 15
  231 5 5
  232 2 2
  239 53 53
  240 18 18
  241 22 22
  242 9 9
  243 8 8
  244 137 137
  245 32 32
  246 42 42
  247 8 8
  248 5 5
  249 1 1
  254 1 1
  255 21 21
  256 6 6
  257 16 16
  258 4 4
  259 2 2
  260 1 1
  269 1 1
  270 1 1
  271 1 1
  272 1 1
  273 18 18
  274 5 5
  275 2 2
  276 1 1
  285 10 10
  286 4 4
  287 8 8
  288 2 2
  289 2 2
  290 1 1
  301 1 1
  302 1 1
  303 1 1
  313 2 2
  314 1 1
  328 5 5
  329 128 128
  330 180 180
  331 74 74
  332 30 30
  333 7 7
  334 2 2
  344 8 8
  345 125 125
  346 41 41
  347 19 19
  348 4 4
  349 1 1
  360 1 1
  361 21 21
  362 7 7
  363 3 3
//