ACCESSION: MSBNK-Osaka_Univ-OUF00388
RECORD_TITLE: N-Formyl-L-Methionine; GC-EI-TOF; MS; n TMS; RT:642.982 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$NAME: N-Formyl-L-Methionine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₁NO₃S
CH$EXACT_MASS: 177.04596
CH$SMILES: [H]C(=O)N[C@@H](CCSC)C(O)=O
CH$IUPAC: InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
CH$LINK: CAS 4289-98-9
CH$LINK: CHEBI 16552
CH$LINK: CHEMSPIDER 388809
CH$LINK: KEGG C03145
CH$LINK: PUBCHEM CID:439750
CH$LINK: INCHIKEY PYUSHNKNPOHWEZ-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID80863357

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$CHROMATOGRAPHY: RETENTION_INDEX 1690.292
AC$CHROMATOGRAPHY: RETENTION_TIME 642.982 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0pdj-0920000000-4d46bd9a6a5f645fdee9
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  85 154 154
  86 57 57
  87 102 102
  88 36 36
  89 31 31
  90 10 10
  91 32 32
  92 10 10
  93 11 11
  94 4 4
  95 4 4
  96 4 4
  97 14 14
  98 127 127
  99 65 65
  100 701 701
  101 113 113
  102 304 304
  103 88 88
  104 36 36
  105 58 58
  106 6 6
  107 12 12
  108 2 2
  109 2 2
  110 4 4
  111 8 8
  112 16 16
  113 17 17
  114 141 141
  115 70 70
  116 50 50
  117 45 45
  118 53 53
  119 39 39
  120 7 7
  121 5 5
  124 5 5
  125 1 1
  126 21 21
  127 6 6
  128 105 105
  129 927 927
  130 186 186
  131 108 108
  132 28 28
  133 136 136
  134 24 24
  135 20 20
  136 1 1
  137 1 1
  139 1 1
  140 8 8
  141 9 9
  142 333 333
  143 60 60
  144 79 79
  145 23 23
  146 10 10
  147 439 439
  148 75 75
  149 80 80
  150 10 10
  151 5 5
  152 1 1
  154 2 2
  155 2 2
  156 172 172
  157 999 999
  158 253 253
  159 100 100
  160 33 33
  161 33 33
  162 12 12
  163 21 21
  164 3 3
  165 1 1
  168 3 3
  169 1 1
  170 124 124
  171 19 19
  172 41 41
  173 8 8
  174 23 23
  175 44 44
  176 69 69
  177 17 17
  178 8 8
  179 2 2
  180 1 1
  183 1 1
  184 3 3
  185 1 1
  186 34 34
  187 5 5
  188 70 70
  189 23 23
  190 10 10
  191 25 25
  192 5 5
  193 2 2
  198 1 1
  199 1 1
  200 2 2
  201 2 2
  202 35 35
  203 16 16
  204 147 147
  205 28 28
  206 16 16
  207 3 3
  208 1 1
  214 1 1
  215 1 1
  216 13 13
  217 3 3
  218 40 40
  219 11 11
  220 4 4
  221 1 1
  223 1 1
  229 1 1
  230 75 75
  231 23 23
  232 20 20
  233 6 6
  234 4 4
  235 1 1
  242 1 1
  244 1 1
  245 1 1
  246 3 3
  247 547 547
  248 118 118
  249 54 54
  250 55 55
  251 19 19
  252 9 9
  253 2 2
  258 2 2
  259 1 1
  260 276 276
  261 70 70
  262 32 32
  263 5 5
  264 1 1
  273 1 1
  274 5 5
  275 1 1
  277 1 1
  278 64 64
  279 23 23
  280 12 12
  281 3 3
  305 2 2
  306 100 100
  307 31 31
  308 16 16
  309 3 3
  321 22 22
  322 6 6
  323 2 2
//