ACCESSION: MSBNK-Osaka_Univ-OUF00399
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; GC-EI-TOF; MS; n TMS; RT:769.167 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$NAME: N-a-Acetyl-L-Ornithine
CH$NAME: N-alpha-Acetyl-L-ornithine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₄N₂O₃
CH$EXACT_MASS: 174.10044
CH$SMILES: NCCCC(NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
CH$LINK: CAS 6205-08-9
CH$LINK: CHEBI 16543
CH$LINK: CHEMSPIDER 388369
CH$LINK: KEGG C00437
CH$LINK: PUBCHEM CID:439232
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N
CH$LINK: COMPTOX DTXSID80331400

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$CHROMATOGRAPHY: RETENTION_INDEX 1992.837
AC$CHROMATOGRAPHY: RETENTION_TIME 769.167 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00di-1900000000-0f0883367079e716da18
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  85 13 13
  86 224 224
  87 33 33
  88 13 13
  89 5 5
  90 2 2
  91 2 2
  92 1 1
  93 2 2
  94 29 29
  95 4 4
  96 13 13
  97 6 6
  98 26 26
  99 15 15
  100 133 133
  101 23 23
  102 34 34
  103 22 22
  104 5 5
  105 6 6
  109 1 1
  110 6 6
  111 10 10
  112 25 25
  113 12 12
  114 23 23
  115 20 20
  116 47 47
  117 30 30
  118 10 10
  119 7 7
  120 1 1
  121 2 2
  122 1 1
  124 2 2
  125 1 1
  126 7 7
  127 3 3
  128 30 30
  129 20 20
  130 77 77
  131 43 43
  132 22 22
  133 34 34
  134 7 7
  135 4 4
  137 1 1
  138 1 1
  139 9 9
  140 7 7
  141 6 6
  142 108 108
  143 23 23
  144 17 17
  145 5 5
  146 32 32
  147 83 83
  148 17 17
  149 21 21
  150 3 3
  151 2 2
  152 8 8
  153 2 2
  154 6 6
  155 3 3
  156 8 8
  157 3 3
  158 12 12
  159 4 4
  160 4 4
  161 3 3
  162 1 1
  168 7 7
  169 3 3
  170 21 21
  171 12 12
  172 29 29
  173 18 18
  174 999 999
  175 193 193
  176 87 87
  177 12 12
  178 2 2
  182 1 1
  183 1 1
  184 12 12
  185 3 3
  186 44 44
  187 9 9
  188 7 7
  189 2 2
  190 6 6
  191 1 1
  195 1 1
  196 1 1
  198 1 1
  199 1 1
  200 13 13
  201 3 3
  202 4 4
  203 1 1
  204 1 1
  205 1 1
  211 6 6
  212 2 2
  213 1 1
  214 44 44
  215 9 9
  216 11 11
  217 2 2
  218 1 1
  221 1 1
  227 1 1
  228 10 10
  229 2 2
  230 2 2
  242 1 1
  243 3 3
  244 6 6
  245 1 1
  246 1 1
  258 3 3
  259 1 1
  260 2 2
  261 17 17
  262 6 6
  263 2 2
  278 1 1
  285 3 3
  286 5 5
  287 2 2
  289 7 7
  290 2 2
  301 2 2
  302 1 1
  317 31 31
  318 11 11
  319 4 4
  320 1 1
  374 1 1
  375 19 19
  376 10 10
  377 4 4
  378 1 1
  390 4 4
  391 1 1
//