MassBank Record: OUF00256

Home Search Record Index

Glycine; GC-EI-TOF; MS; n TMS; RT:444.794 sec

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: OUF00256
RECORD_TITLE: Glycine; GC-EI-TOF; MS; n TMS; RT:444.794 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$NAME: Glycine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H5NO2
CH$EXACT_MASS: 75.0320300000000059981175581924617290496826171875
CH$SMILES: NCC(O)=O
CH$IUPAC: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
CH$LINK: CAS 56-40-6
CH$LINK: CHEBI 15428 32508 32507
CH$LINK: CHEMSPIDER 730
CH$LINK: COMPTOX DTXSID9020667
CH$LINK: INCHIKEY DHMQDGOQFOQNFH-UHFFFAOYSA-N
CH$LINK: KEGG C00037 C13400 D00011 D02012 D04480
CH$LINK: PUBCHEM 750 5257127

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$CHROMATOGRAPHY: RETENTION_INDEX 1299.502
AC$CHROMATOGRAPHY: RETENTION_TIME 444.794 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00dj-1900000000-1d289099ac79cfb8bb19
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  85 11 11
  86 482 482
  87 56 56
  88 23 23
  89 5 5
  90 1 1
  91 1 1
  95 3 3
  98 2 2
  99 8 8
  100 267 267
  101 57 57
  102 60 60
  103 28 28
  104 5 5
  105 7 7
  113 9 9
  114 10 10
  115 15 15
  116 23 23
  117 62 62
  118 11 11
  119 19 19
  120 2 2
  121 1 1
  128 2 2
  129 6 6
  130 55 55
  131 60 60
  132 19 19
  133 170 170
  134 26 26
  135 14 14
  136 1 1
  142 1 1
  143 2 2
  144 17 17
  145 5 5
  146 8 8
  147 388 388
  148 63 63
  149 31 31
  150 4 4
  158 24 24
  159 8 8
  160 12 12
  161 4 4
  162 1 1
  172 15 15
  173 6 6
  174 999 999
  175 190 190
  176 85 85
  177 20 20
  178 4 4
  179 1 1
  187 1 1
  188 15 15
  189 4 4
  190 4 4
  191 2 2
  202 6 6
  203 1 1
  204 9 9
  205 2 2
  246 12 12
  247 5 5
  248 141 141
  249 43 43
  250 21 21
  251 4 4
  252 1 1
  262 1 1
  276 43 43
  277 12 12
  278 6 6
  279 1 1
//