ACCESSION: MSBNK-Kazusa-KZ000254
RECORD_TITLE: O-Acetyl-L-serine; GC-EI-TOF; MS; 2 TMS; BP:174
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01628_P000101

CH$NAME: O-Acetyl-L-serine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₄
CH$EXACT_MASS: 147.05316
CH$SMILES: CC(=O)OC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
CH$LINK: CAS 5147-00-2
CH$LINK: KEGG C00979
CH$LINK: INCHIKEY VZXPDPZARILFQX-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID20904718

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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1483.8
AC$CHROMATOGRAPHY: RETENTION_TIME 681.743 sec

MS$FOCUSED_ION: BASE_PEAK 174
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-01c0-0900000000-cbac2ae436dcca0d0251
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  82 4 4
  83 8 8
  84 197 197
  85 27 27
  86 49 49
  87 16 16
  88 47 47
  89 27 27
  90 5 5
  91 7 7
  92 1 1
  96 1 1
  97 2 2
  98 12 12
  99 13 13
  100 311 311
  101 57 57
  102 67 67
  103 53 53
  104 8 8
  105 10 10
  106 1 1
  110 1 1
  111 2 2
  112 2 2
  113 4 4
  114 69 69
  115 43 43
  116 701 701
  117 199 199
  118 52 52
  119 15 15
  120 2 2
  121 1 1
  123 1 1
  124 1 1
  125 1 1
  126 1 1
  128 6 6
  129 10 10
  130 41 41
  131 56 56
  132 703 703
  133 171 171
  134 48 48
  135 11 11
  136 2 2
  140 2 2
  141 1 1
  142 12 12
  143 5 5
  144 89 89
  145 12 12
  146 15 15
  147 309 309
  148 50 50
  149 36 36
  150 3 3
  151 2 2
  156 11 11
  157 7 7
  158 45 45
  159 15 15
  160 8 8
  161 2 2
  162 1 1
  163 6 6
  164 2 2
  165 1 1
  172 28 28
  173 8 8
  174 999 999
  175 166 166
  176 55 55
  177 4 4
  184 2 2
  186 18 18
  187 3 3
  188 46 46
  189 11 11
  190 8 8
  191 3 3
  192 1 1
  200 3 3
  202 1 1
  203 9 9
  204 2 2
  205 1 1
  206 3 3
  207 1 1
  216 113 113
  217 27 27
  218 173 173
  219 35 35
  220 17 17
  221 2 2
  231 14 14
  232 9 9
  233 1 1
  234 5 5
  235 1 1
  248 11 11
  249 4 4
  276 6 6
  277 1 1
//