ACCESSION: MSBNK-Osaka_Univ-OUF01008
RECORD_TITLE: L-Serine; GC-EI-QQ; MS; 3 TBDMS; RT:760.32 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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
CH$LINK: KEGG C00065
CH$LINK: KNAPSACK C00001393
CH$LINK: NIKKAJI J1.195I
CH$LINK: PUBCHEM 3365
CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID60883230

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7898A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 1967.58
AC$CHROMATOGRAPHY: RETENTION_TIME 760.32 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C21H52NO3Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 450.32549
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-00dr-7966000000-7b5b37fd4ac885548172
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
  51 2 2
  52 2 2
  53 2 2
  54 2 2
  55 17 17
  56 14 14
  57 22 22
  58 10 10
  59 49 49
  60 6 6
  61 7 7
  69 3 3
  70 8 8
  71 4 4
  73 999 999
  74 91 91
  75 111 111
  76 8 8
  77 9 9
  78 2 2
  79 7 7
  81 3 3
  82 1 1
  83 3 3
  84 3 3
  85 16 16
  86 9 9
  87 7 7
  88 7 7
  89 19 19
  90 2 2
  91 2 2
  95 1 1
  96 3 3
  97 3 3
  98 4 4
  99 21 21
  100 75 75
  101 21 21
  102 15 15
  103 42 42
  104 4 4
  105 7 7
  112 3 3
  113 4 4
  114 5 5
  115 130 130
  116 46 46
  117 59 59
  118 12 12
  119 12 12
  120 2 2
  121 1 1
  126 3 3
  128 17 17
  129 15 15
  130 10 10
  131 20 20
  132 56 56
  133 130 130
  134 24 24
  135 17 17
  136 2 2
  140 2 2
  142 100 100
  143 16 16
  144 17 17
  145 12 12
  147 393 393
  148 68 68
  149 54 54
  150 8 8
  151 4 4
  154 1 1
  155 1 1
  156 6 6
  157 4 4
  158 21 21
  159 21 21
  160 34 34
  161 7 7
  162 4 4
  163 2 2
  168 1 1
  170 8 8
  171 2 2
  172 15 15
  173 15 15
  174 46 46
  175 12 12
  176 7 7
  177 5 5
  178 1 1
  184 4 4
  185 2 2
  186 3 3
  187 2 2
  188 6 6
  189 38 38
  190 13 13
  191 9 9
  192 3 3
  193 3 3
  200 4 4
  201 2 2
  202 9 9
  203 3 3
  204 2 2
  205 4 4
  206 9 9
  207 32 32
  208 9 9
  209 3 3
  214 2 2
  216 14 14
  218 36 36
  219 9 9
  220 5 5
  221 25 25
  222 6 6
  223 4 4
  230 149 149
  231 53 53
  232 21 21
  233 6 6
  234 2 2
  242 1 1
  244 6 6
  245 8 8
  246 4 4
  247 3 3
  248 2 2
  249 1 1
  256 2 2
  258 41 41
  259 11 11
  260 8 8
  261 2 2
  263 1 1
  272 10 10
  273 4 4
  274 2 2
  275 5 5
  276 2 2
  281 2 2
  286 2 2
  288 514 514
  289 128 128
  290 50 50
  291 7 7
  292 9 9
  293 2 2
  300 9 9
  302 247 247
  303 63 63
  304 28 28
  305 6 6
  306 1 1
  316 4 4
  317 1 1
  320 7 7
  321 2 2
  346 2 2
  362 252 252
  363 81 81
  364 37 37
  365 9 9
  366 2 2
  390 263 263
  391 90 90
  392 41 41
  393 11 11
  394 3 3
  404 6 6
  432 16 16
  433 6 6
  434 2 2
//