ACCESSION: MSBNK-Osaka_Univ-OUF00386
RECORD_TITLE: N-FormylGlycine; GC-EI-TOF; MS; n TMS; RT:485.882 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$NAME: N-FormylGlycine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₅NO₃
CH$EXACT_MASS: 103.02694
CH$SMILES: O=CNCC(O)=O
CH$IUPAC: InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)
CH$LINK: CAS 2491-15-8
CH$LINK: CHEMSPIDER 68130
CH$LINK: PUBCHEM CID:75606
CH$LINK: INCHIKEY UGJBHEZMOKVTIM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10179615

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$CHROMATOGRAPHY: RETENTION_INDEX 1373.230
AC$CHROMATOGRAPHY: RETENTION_TIME 485.882 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000t-0910000000-8f2404b32a1d42e4dceb
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  85 17 17
  86 50 50
  87 25 25
  88 15 15
  89 14 14
  90 2 2
  91 2 2
  92 4 4
  93 3 3
  95 4 4
  98 124 124
  99 18 18
  100 93 93
  101 42 42
  102 267 267
  103 57 57
  104 19 19
  105 13 13
  106 1 1
  109 5 5
  112 1 1
  113 5 5
  114 7 7
  115 30 30
  116 32 32
  117 111 111
  118 15 15
  119 15 15
  120 1 1
  128 2 2
  129 40 40
  130 570 570
  131 118 118
  132 47 47
  133 100 100
  134 16 16
  135 8 8
  142 21 21
  143 3 3
  144 2 2
  145 1 1
  146 2 2
  147 999 999
  148 168 168
  149 91 91
  150 11 11
  151 2 2
  156 1 1
  157 84 84
  158 14 14
  159 5 5
  160 15 15
  161 2 2
  162 2 2
  163 19 19
  164 2 2
  165 1 1
  174 3 3
  175 1 1
  176 46 46
  177 18 18
  178 6 6
  179 1 1
  188 92 92
  189 25 25
  190 13 13
  191 3 3
  203 28 28
  204 273 273
  205 70 70
  206 29 29
  207 5 5
  219 3 3
  232 163 163
  233 35 35
  234 16 16
  235 1 1
  247 13 13
  248 2 2
//