ACCESSION: MSBNK-Osaka_Univ-OUF00299
RECORD_TITLE: L-Asparagine; GC-EI-TOF; MS; n TMS; RT:629.559 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$NAME: L-Asparagine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₈N₂O₃
CH$EXACT_MASS: 132.05349
CH$SMILES: NC(=O)C[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS 70-47-3
CH$LINK: CHEBI 17196 32650 32651
CH$LINK: CHEMSPIDER 6031
CH$LINK: KEGG C00152
CH$LINK: PUBCHEM CID:6267
CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID10883220

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$CHROMATOGRAPHY: RETENTION_INDEX 1661.079
AC$CHROMATOGRAPHY: RETENTION_TIME 629.559 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0159-0910000000-b7ea3fef61f3940cbdda
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  85 16 16
  86 46 46
  87 22 22
  88 11 11
  89 11 11
  90 17 17
  91 5 5
  92 3 3
  93 6 6
  94 2 2
  96 3 3
  97 6 6
  98 37 37
  99 19 19
  100 312 312
  101 48 48
  102 37 37
  103 44 44
  104 4 4
  105 7 7
  106 2 2
  110 2 2
  111 2 2
  112 1 1
  113 8 8
  114 74 74
  115 81 81
  116 999 999
  117 140 140
  118 66 66
  119 17 17
  120 2 2
  125 27 27
  126 6 6
  127 8 8
  128 56 56
  129 23 23
  130 109 109
  131 176 176
  132 496 496
  133 135 135
  134 36 36
  135 8 8
  136 1 1
  140 4 4
  141 296 296
  142 65 65
  143 35 35
  144 41 41
  145 8 8
  146 15 15
  147 328 328
  148 63 63
  149 53 53
  150 7 7
  151 2 2
  153 5 5
  154 12 12
  157 2 2
  158 12 12
  159 121 121
  160 18 18
  161 10 10
  163 5 5
  167 1 1
  168 2 2
  169 19 19
  170 7 7
  171 1 1
  172 28 28
  173 5 5
  174 17 17
  175 2 2
  176 8 8
  181 1 1
  183 1 1
  185 3 3
  186 5 5
  187 2 2
  188 239 239
  189 57 57
  190 43 43
  191 13 13
  192 2 2
  193 1 1
  194 1 1
  195 1 1
  198 1 1
  199 8 8
  200 5 5
  201 3 3
  202 80 80
  203 23 23
  204 27 27
  205 7 7
  206 5 5
  207 3 3
  209 1 1
  213 8 8
  214 7 7
  215 45 45
  216 28 28
  217 10 10
  218 76 76
  219 12 12
  220 6 6
  221 2 2
  229 2 2
  230 4 4
  231 280 280
  232 69 69
  233 30 30
  234 4 4
  242 4 4
  243 19 19
  244 8 8
  245 9 9
  246 1 1
  258 50 50
  259 11 11
  260 2 2
  264 1 1
  284 1 1
  301 1 1
  308 2 2
  316 7 7
  326 1 1
  333 14 14
  334 6 6
  335 1 1
  336 1 1
  343 1 1
  348 11 11
  349 2 2
  378 1 1
  412 1 1
  414 1 1
  436 1 1
  438 1 1
  447 1 1
  471 1 1
  482 2 2
//