ACCESSION: MSBNK-Osaka_Univ-OUF00398
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; GC-EI-TOF; MS; n TMS; RT:756.638 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$CHROMATOGRAPHY: RETENTION_INDEX 1961.077
AC$CHROMATOGRAPHY: RETENTION_TIME 756.638 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0fk9-1920000000-e1b66d25c11eafd0e0a9
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
  85 30 30
  86 386 386
  87 55 55
  88 23 23
  89 8 8
  90 2 2
  91 1 1
  92 3 3
  93 3 3
  94 33 33
  95 7 7
  96 21 21
  97 11 11
  98 26 26
  99 37 37
  100 251 251
  101 53 53
  102 63 63
  103 29 29
  104 6 6
  105 6 6
  106 1 1
  107 1 1
  108 1 1
  109 3 3
  110 11 11
  111 6 6
  112 74 74
  113 34 34
  114 290 290
  115 69 69
  116 118 118
  117 61 61
  118 16 16
  119 19 19
  120 2 2
  121 4 4
  122 2 2
  123 2 2
  124 5 5
  125 4 4
  126 27 27
  127 11 11
  128 38 38
  129 44 44
  130 140 140
  131 102 102
  132 63 63
  133 109 109
  134 21 21
  135 12 12
  136 1 1
  137 1 1
  138 3 3
  139 5 5
  140 27 27
  141 16 16
  142 345 345
  143 69 69
  144 43 43
  145 12 12
  146 66 66
  147 392 392
  148 68 68
  149 54 54
  150 9 9
  151 5 5
  152 19 19
  153 5 5
  154 23 23
  155 11 11
  156 37 37
  157 50 50
  158 233 233
  159 40 40
  160 27 27
  161 11 11
  162 3 3
  163 2 2
  166 3 3
  167 3 3
  168 28 28
  169 10 10
  170 43 43
  171 36 36
  172 389 389
  173 99 99
  174 999 999
  175 195 195
  176 86 86
  177 14 14
  178 5 5
  179 1 1
  180 1 1
  181 1 1
  182 5 5
  183 6 6
  184 52 52
  185 64 64
  186 26 26
  187 169 169
  188 49 49
  189 25 25
  190 26 26
  191 9 9
  192 3 3
  193 2 2
  194 1 1
  195 2 2
  196 3 3
  197 1 1
  198 13 13
  199 5 5
  200 816 816
  201 168 168
  202 78 78
  203 17 17
  204 15 15
  205 9 9
  206 3 3
  207 3 3
  209 1 1
  210 5 5
  211 10 10
  212 16 16
  213 7 7
  214 12 12
  215 4 4
  216 30 30
  217 10 10
  218 13 13
  219 3 3
  220 4 4
  221 16 16
  222 3 3
  223 1 1
  226 8 8
  227 3 3
  228 5 5
  229 2 2
  230 12 12
  231 3 3
  232 2 2
  240 1 1
  241 2 2
  242 4 4
  243 1 1
  244 10 10
  245 11 11
  246 5 5
  247 2 2
  248 7 7
  249 1 1
  256 1 1
  258 26 26
  259 8 8
  260 6 6
  261 7 7
  262 5 5
  263 1 1
  271 2 2
  272 3 3
  273 1 1
  274 7 7
  275 13 13
  276 3 3
  277 1 1
  285 1 1
  286 27 27
  287 9 9
  288 21 21
  289 7 7
  290 2 2
  299 14 14
  300 12 12
  301 7 7
  302 25 25
  303 9 9
  304 2 2
  315 1 1
  316 2 2
  317 3 3
  318 1 1
  330 2 2
  331 3 3
  332 2 2
  333 2 2
  334 2 2
  335 27 27
  336 12 12
  337 5 5
  357 1 1
  358 1 1
  359 2 2
  360 1 1
  372 2 2
  373 3 3
  374 1 1
  375 2 2
  389 1 1
  446 3 3
  447 26 26
  448 19 19
  449 8 8
  450 2 2
  461 1 1
  462 6 6
  463 5 5
  464 2 2
  465 1 1
//