ACCESSION: MSBNK-Osaka_Univ-OUF00326
RECORD_TITLE: L-Serine; GC-EI-TOF; MS; 3 TMS; n TMS; RT:472.656 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$NAME: L-Serine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₇NO₃
CH$EXACT_MASS: 105.04259
CH$SMILES: OC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
CH$LINK: CAS 56-45-1
CH$LINK: CHEBI 17115 32836 32837 33384
CH$LINK: CHEMSPIDER 5736
CH$LINK: KEGG C00065 D00016
CH$LINK: PUBCHEM CID:5951
CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID60883230

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$CHROMATOGRAPHY: RETENTION_INDEX 1349.485
AC$CHROMATOGRAPHY: RETENTION_TIME 472.656 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0uxr-0970000000-67271ed235e35c662db5
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  85 14 14
  86 41 41
  87 23 23
  88 44 44
  89 35 35
  90 6 6
  91 4 4
  92 2 2
  93 3 3
  95 1 1
  96 1 1
  98 11 11
  99 11 11
  100 555 555
  101 89 89
  102 45 45
  103 99 99
  104 12 12
  105 14 14
  106 2 2
  110 1 1
  111 1 1
  112 2 2
  113 9 9
  114 73 73
  115 55 55
  116 229 229
  117 99 99
  118 26 26
  119 25 25
  120 5 5
  121 3 3
  126 2 2
  127 1 1
  128 8 8
  129 13 13
  130 50 50
  131 67 67
  132 127 127
  133 160 160
  134 31 31
  135 18 18
  136 3 3
  140 1 1
  142 7 7
  143 7 7
  144 29 29
  145 7 7
  146 21 21
  147 387 387
  148 66 66
  149 43 43
  150 7 7
  151 3 3
  152 1 1
  156 2 2
  157 2 2
  158 14 14
  159 16 16
  160 9 9
  161 4 4
  162 5 5
  163 19 19
  164 3 3
  165 2 2
  169 1 1
  170 1 1
  171 1 1
  172 19 19
  173 6 6
  174 30 30
  175 11 11
  176 6 6
  177 3 3
  184 1 1
  186 1 1
  187 1 1
  188 159 159
  189 64 64
  190 29 29
  191 13 13
  192 3 3
  193 1 1
  194 1 1
  195 1 1
  196 1 1
  197 1 1
  198 1 1
  199 1 1
  200 3 3
  201 1 1
  202 4 4
  203 22 22
  204 999 999
  205 201 201
  206 89 89
  207 14 14
  208 3 3
  216 40 40
  217 13 13
  218 587 587
  219 121 121
  220 56 56
  221 16 16
  222 4 4
  223 1 1
  230 1 1
  231 2 2
  232 1 1
  233 1 1
  234 2 2
  235 1 1
  262 2 2
  277 1 1
  278 54 54
  279 19 19
  280 11 11
  281 2 2
  291 1 1
  306 27 27
  307 10 10
  308 4 4
  309 1 1
//