ACCESSION: MSBNK-Osaka_Univ-OUF00387
RECORD_TITLE: N-Formyl-L-Methionine; GC-EI-TOF; MS; n TMS; RT:640.985 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$CHROMATOGRAPHY: RETENTION_INDEX 1685.946
AC$CHROMATOGRAPHY: RETENTION_TIME 640.985 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-002r-6900000000-f44202a7297064bce497
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  85 999 999
  86 71 71
  87 43 43
  88 35 35
  89 14 14
  90 1 1
  91 151 151
  92 12 12
  93 11 11
  94 1 1
  97 1 1
  98 244 244
  99 31 31
  100 18 18
  101 1 1
  102 186 186
  103 66 66
  104 124 124
  105 24 24
  106 2 2
  107 1 1
  111 68 68
  112 26 26
  113 6 6
  114 17 17
  115 16 16
  116 39 39
  117 15 15
  118 3 3
  119 4 4
  125 1 1
  128 33 33
  129 26 26
  130 78 78
  131 45 45
  132 54 54
  136 2 2
  137 1 1
  139 1 1
  141 1 1
  142 7 7
  143 1 1
  144 116 116
  145 21 21
  146 22 22
  154 1 1
  156 2 2
  157 22 22
  158 73 73
  159 110 110
  160 58 58
  161 10 10
  172 1 1
  173 5 5
  174 5 5
  175 603 603
  176 67 67
  177 22 22
  178 5 5
  179 1 1
  182 1 1
  186 79 79
  187 9 9
  188 74 74
  189 40 40
  190 10 10
  192 2 2
  202 2 2
  206 10 10
  207 5 5
  219 2 2
  227 1 1
  233 1 1
  234 38 38
  235 5 5
  236 1 1
  243 1 1
  249 37 37
  250 5 5
  251 1 1
  282 1 1
  286 2 2
  289 1 1
  291 1 1
  292 1 1
  304 1 1
  309 1 1
  316 1 1
  319 1 1
  327 1 1
  347 2 2
  348 1 1
  359 3 3
  360 1 1
  371 1 1
  398 1 1
  404 1 1
  409 1 1
  419 2 2
  425 1 1
  427 1 1
  430 1 1
  438 1 1
  443 1 1
  444 1 1
  445 2 2
  446 3 3
  453 1 1
  457 2 2
  465 2 2
  493 1 1
  497 1 1
  499 1 1
//