ACCESSION: MSBNK-RIKEN-PR010116
RECORD_TITLE: N-Acetyl-DL-serine; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: N-Acetyl-DL-serine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₄
CH$EXACT_MASS: 147.05316
CH$SMILES: OCC(NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)
CH$LINK: CAS 97-14-3
CH$LINK: INCHIKEY JJIHLJJYMXLCOY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60326233

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$CHROMATOGRAPHY: RETENTION_INDEX 1497
AC$CHROMATOGRAPHY: RETENTION_TIME 369.241 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C11H25NO4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 291.13221
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-8900000000-ab0e87e5d8b36aa37e5a
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  60 17 17
  61 46 46
  62 4 4
  63 3 3
  65 1 1
  66 5 5
  67 2 2
  68 4 4
  69 2 2
  70 10 10
  71 8 8
  72 30 30
  73 999 999
  74 101 101
  75 285 285
  76 30 30
  77 42 42
  78 5 5
  79 21 21
  80 2 2
  82 3 3
  83 3 3
  84 90 90
  85 15 15
  86 15 15
  87 15 15
  88 22 22
  89 15 15
  90 3 3
  91 3 3
  92 1 1
  93 2 2
  94 1 1
  95 1 1
  98 6 6
  99 35 35
  100 104 104
  101 68 68
  102 24 24
  103 220 220
  104 21 21
  105 11 11
  111 5 5
  112 21 21
  113 3 3
  114 13 13
  115 15 15
  116 293 293
  117 54 54
  118 19 19
  119 7 7
  120 1 1
  127 1 1
  128 6 6
  129 12 12
  130 22 22
  131 23 23
  132 131 131
  133 52 52
  134 11 11
  135 5 5
  140 2 2
  141 1 1
  142 18 18
  143 31 31
  144 102 102
  145 20 20
  146 18 18
  147 99 99
  148 16 16
  149 15 15
  150 2 2
  151 1 1
  156 26 26
  157 11 11
  158 73 73
  159 15 15
  160 6 6
  161 1 1
  163 1 1
  171 68 68
  172 11 11
  173 7 7
  174 95 95
  175 14 14
  176 5 5
  177 2 2
  184 14 14
  185 2 2
  186 136 136
  187 18 18
  188 7 7
  189 2 2
  190 1 1
  201 26 26
  202 4 4
  203 1 1
  204 3 3
  217 20 20
  218 7 7
  219 3 3
  231 1 1
  232 1 1
  248 5 5
  249 1 1
  258 3 3
  261 79 79
  262 17 17
  263 7 7
  264 1 1
  276 16 16
  277 3 3
  278 1 1
//