ACCESSION: MSBNK-Osaka_Univ-OUF00071
RECORD_TITLE: 5-Aminolevulinic acid; GC-EI-TOF; MS; n TMS; RT:681.790 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$CHROMATOGRAPHY: RETENTION_INDEX 1778.777
AC$CHROMATOGRAPHY: RETENTION_TIME 681.790 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00dr-3900000000-538e027ec9932b3f56a5
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  85 15 15
  86 515 515
  87 50 50
  88 24 24
  89 188 188
  90 17 17
  91 9 9
  92 1 1
  93 1 1
  94 2 2
  95 2 2
  96 1 1
  97 2 2
  98 5 5
  99 9 9
  100 197 197
  101 42 42
  102 64 64
  103 15 15
  104 3 3
  105 3 3
  110 3 3
  111 4 4
  112 8 8
  113 11 11
  114 12 12
  115 10 10
  116 24 24
  117 32 32
  118 9 9
  119 4 4
  124 1 1
  125 4 4
  126 8 8
  127 4 4
  128 13 13
  129 57 57
  130 54 54
  131 22 22
  132 10 10
  133 20 20
  134 4 4
  135 1 1
  137 1 1
  139 3 3
  140 8 8
  141 4 4
  142 3 3
  143 6 6
  144 15 15
  145 5 5
  146 21 21
  147 41 41
  148 9 9
  149 5 5
  152 1 1
  153 1 1
  154 2 2
  155 2 2
  156 83 83
  157 13 13
  158 18 18
  159 5 5
  160 45 45
  161 13 13
  162 4 4
  163 3 3
  167 10 10
  168 4 4
  169 1 1
  170 3 3
  171 2 2
  172 32 32
  173 9 9
  174 999 999
  175 191 191
  176 86 86
  177 12 12
  178 2 2
  179 1 1
  183 13 13
  184 3 3
  185 3 3
  186 3 3
  187 1 1
  188 2 2
  189 1 1
  190 88 88
  191 21 21
  192 10 10
  193 1 1
  197 1 1
  198 1 1
  199 8 8
  200 3 3
  202 1 1
  212 1 1
  213 3 3
  214 2 2
  217 1 1
  227 2 2
  228 2 2
  230 1 1
  231 2 2
  239 2 2
  240 3 3
  241 4 4
  242 2 2
  243 1 1
  244 5 5
  245 1 1
  246 7 7
  247 1 1
  248 1 1
  255 4 4
  256 1 1
  257 3 3
  304 1 1
  329 2 2
  330 4 4
  331 3 3
  332 1 1
  344 2 2
  345 63 63
  346 31 31
  347 13 13
  348 4 4
  349 1 1
  361 15 15
  362 7 7
  363 2 2
  378 1 1
//