ACCESSION: MSBNK-Osaka_Univ-OUF00202
RECORD_TITLE: DL-Threo-beta-HydroxyAspartic acid; GC-EI-TOF; MS; n TMS; RT:620.713 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$NAME: DL-Threo-b-HydroxyAspartic acid
CH$NAME: DL-Threo-beta-HydroxyAspartic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₇NO₅
CH$EXACT_MASS: 149.03242
CH$SMILES: OC(=O)C(N)C(O)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1
CH$LINK: CAS 4294-45-5
CH$LINK: CHEMSPIDER 9963052
CH$LINK: PUBCHEM CID:11788378
CH$LINK: INCHIKEY YYLQUHNPNCGKJQ-JCYAYHJZSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 1641.827
AC$CHROMATOGRAPHY: RETENTION_TIME 620.713 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-0971000000-0cf863a5c612d4c089c8
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  85 13 13
  86 37 37
  87 19 19
  88 7 7
  89 8 8
  90 1 1
  91 2 2
  92 1 1
  93 3 3
  94 1 1
  95 2 2
  96 2 2
  97 2 2
  98 10 10
  99 17 17
  100 348 348
  101 62 62
  102 91 91
  103 59 59
  104 9 9
  105 10 10
  106 1 1
  110 1 1
  111 1 1
  112 3 3
  113 5 5
  114 12 12
  115 30 30
  116 15 15
  117 36 36
  118 9 9
  119 17 17
  120 3 3
  121 2 2
  124 1 1
  125 1 1
  126 3 3
  127 1 1
  128 7 7
  129 7 7
  130 100 100
  131 70 70
  132 60 60
  133 124 124
  134 22 22
  135 12 12
  136 2 2
  140 6 6
  141 2 2
  142 31 31
  143 10 10
  144 9 9
  145 6 6
  146 14 14
  147 530 530
  148 92 92
  149 61 61
  150 8 8
  151 4 4
  152 1 1
  156 3 3
  157 3 3
  158 22 22
  159 11 11
  160 9 9
  161 6 6
  162 6 6
  163 24 24
  164 5 5
  165 3 3
  166 1 1
  169 1 1
  170 6 6
  171 3 3
  172 20 20
  173 9 9
  174 17 17
  175 6 6
  176 4 4
  177 14 14
  178 4 4
  179 2 2
  184 2 2
  185 1 1
  186 2 2
  187 2 2
  188 42 42
  189 15 15
  190 9 9
  191 8 8
  192 3 3
  193 2 2
  194 1 1
  198 1 1
  200 3 3
  201 1 1
  202 27 27
  203 38 38
  204 21 21
  205 15 15
  206 5 5
  207 8 8
  208 2 2
  209 1 1
  214 6 6
  215 2 2
  216 24 24
  217 13 13
  218 999 999
  219 201 201
  220 94 94
  221 42 42
  222 10 10
  223 4 4
  224 1 1
  230 19 19
  231 6 6
  232 10 10
  233 3 3
  234 1 1
  242 1 1
  244 1 1
  245 1 1
  246 2 2
  248 2 2
  249 1 1
  259 1 1
  260 3 3
  261 1 1
  262 3 3
  263 1 1
  276 12 12
  277 8 8
  278 6 6
  279 2 2
  288 2 2
  289 1 1
  290 3 3
  291 3 3
  292 195 195
  293 59 59
  294 29 29
  295 6 6
  296 2 2
  304 17 17
  305 7 7
  306 5 5
  307 2 2
  319 3 3
  320 131 131
  321 43 43
  322 20 20
  323 5 5
  324 1 1
  332 9 9
  333 5 5
  334 3 3
  335 1 1
  378 1 1
  394 8 8
  395 5 5
  396 3 3
  397 1 1
  421 2 2
  422 18 18
  423 9 9
  424 4 4
  425 1 1
//