ACCESSION: MSBNK-Kazusa-KZ000182
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_P000114

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 1858.7
AC$CHROMATOGRAPHY: RETENTION_TIME 861.313 sec

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

PK$SPLASH: splash10-00dr-4900000000-c11a861a1638dd2c20d8
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  82 13 13
  83 5 5
  84 45 45
  85 20 20
  86 710 710
  87 72 72
  88 33 33
  89 264 264
  90 23 23
  91 12 12
  92 1 1
  93 3 3
  94 2 2
  95 3 3
  96 1 1
  97 2 2
  98 7 7
  99 11 11
  100 280 280
  101 68 68
  102 87 87
  103 19 19
  104 5 5
  105 4 4
  106 1 1
  109 1 1
  110 3 3
  111 4 4
  112 10 10
  113 12 12
  114 13 13
  115 12 12
  116 31 31
  117 42 42
  118 9 9
  119 5 5
  120 1 1
  124 1 1
  125 4 4
  126 10 10
  127 4 4
  128 15 15
  129 67 67
  130 68 68
  131 26 26
  132 11 11
  133 23 23
  134 4 4
  135 2 2
  139 3 3
  140 9 9
  141 3 3
  142 4 4
  143 6 6
  144 15 15
  145 4 4
  146 25 25
  147 45 45
  148 9 9
  149 5 5
  150 1 1
  151 1 1
  152 2 2
  153 2 2
  154 3 3
  155 2 2
  156 83 83
  157 12 12
  158 17 17
  159 4 4
  160 48 48
  161 9 9
  162 4 4
  163 2 2
  166 1 1
  167 9 9
  168 3 3
  169 1 1
  170 2 2
  171 2 2
  172 32 32
  173 8 8
  174 999 999
  175 195 195
  176 87 87
  177 10 10
  178 2 2
  181 1 1
  182 1 1
  183 13 13
  184 3 3
  185 3 3
  186 2 2
  187 1 1
  188 2 2
  189 1 1
  190 94 94
  191 22 22
  192 9 9
  193 1 1
  197 2 2
  198 2 2
  199 8 8
  200 4 4
  201 1 1
  202 1 1
  204 1 1
  212 2 2
  213 4 4
  214 2 2
  215 1 1
  217 1 1
  227 2 2
  228 3 3
  229 1 1
  230 1 1
  231 2 2
  239 3 3
  240 2 2
  241 5 5
  242 2 2
  243 1 1
  244 5 5
  245 1 1
  246 6 6
  247 1 1
  248 1 1
  255 5 5
  256 2 2
  257 3 3
  258 1 1
  287 1 1
  329 2 2
  330 3 3
  331 2 2
  332 1 1
  344 5 5
  345 60 60
  346 21 21
  347 9 9
  348 2 2
  360 1 1
  361 10 10
  362 3 3
  363 1 1
//