ACCESSION: MSBNK-Kazusa-KZ000255
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_P000102

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 1484.2
AC$CHROMATOGRAPHY: RETENTION_TIME 681.943 sec

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

PK$SPLASH: splash10-01c0-0900000000-7c5ef6cc55e1a01984af
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  82 8 8
  83 22 22
  84 240 240
  85 37 37
  86 45 45
  87 35 35
  88 36 36
  89 41 41
  90 8 8
  92 6 6
  93 23 23
  94 1 1
  95 5 5
  96 3 3
  98 21 21
  99 14 14
  100 365 365
  101 73 73
  102 46 46
  103 76 76
  104 6 6
  105 2 2
  106 1 1
  107 3 3
  109 1 1
  110 2 2
  111 3 3
  112 8 8
  113 7 7
  114 103 103
  115 55 55
  116 876 876
  117 301 301
  118 32 32
  119 24 24
  120 2 2
  121 2 2
  122 1 1
  124 1 1
  126 4 4
  127 10 10
  128 10 10
  129 39 39
  130 40 40
  131 67 67
  132 758 758
  133 145 145
  134 27 27
  135 8 8
  142 17 17
  143 5 5
  144 67 67
  145 14 14
  146 8 8
  147 374 374
  148 63 63
  149 36 36
  150 8 8
  151 3 3
  152 1 1
  156 10 10
  157 7 7
  158 47 47
  159 25 25
  160 7 7
  161 3 3
  163 6 6
  166 1 1
  170 1 1
  171 2 2
  172 43 43
  173 6 6
  174 999 999
  175 60 60
  176 22 22
  177 5 5
  178 2 2
  180 1 1
  182 1 1
  184 2 2
  185 2 2
  186 40 40
  187 2 2
  188 60 60
  189 9 9
  190 4 4
  193 1 1
  201 1 1
  202 4 4
  203 3 3
  206 1 1
  216 112 112
  217 10 10
  218 107 107
  219 15 15
  223 1 1
  231 6 6
  233 3 3
  248 9 9
  250 1 1
  276 2 2
  277 1 1
//