MassBank Record: OUF00484

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Urea; GC-EI-TOF; MS; n TMS; RT:407.982 sec

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

ACCESSION: OUF00484
RECORD_TITLE: Urea; GC-EI-TOF; MS; n TMS; RT:407.982 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$NAME: Urea
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: CH4N2O
CH$EXACT_MASS: 60.0323599999999970577846397645771503448486328125
CH$SMILES: NC(N)=O
CH$IUPAC: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
CH$LINK: CAS 57-13-6
CH$LINK: CHEBI 16199 48376
CH$LINK: CHEMSPIDER 1143
CH$LINK: COMPTOX DTXSID4021426
CH$LINK: INCHIKEY XSQUKJJJFZCRTK-UHFFFAOYSA-N
CH$LINK: KEGG C00086 D00023 D03385
CH$LINK: PUBCHEM 1176 16150869

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$CHROMATOGRAPHY: RETENTION_INDEX 1238.251
AC$CHROMATOGRAPHY: RETENTION_TIME 407.982 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0900000000-234545ed5860ba077237
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  85 27 27
  86 28 28
  87 100 100
  88 12 12
  89 6 6
  90 7 7
  96 3 3
  97 4 4
  98 5 5
  99 151 151
  100 159 159
  101 39 39
  102 23 23
  103 17 17
  104 4 4
  105 8 8
  111 12 12
  112 3 3
  113 18 18
  114 16 16
  115 34 34
  116 18 18
  117 23 23
  118 6 6
  119 3 3
  125 1 1
  126 1 1
  127 5 5
  128 1 1
  129 4 4
  130 75 75
  131 69 69
  132 57 57
  133 32 32
  134 7 7
  135 2 2
  139 3 3
  140 1 1
  141 8 8
  142 2 2
  143 3 3
  146 69 69
  147 999 999
  148 156 156
  149 72 72
  150 9 9
  151 1 1
  155 14 14
  156 4 4
  157 19 19
  158 4 4
  159 4 4
  160 1 1
  170 1 1
  171 403 403
  172 68 68
  173 77 77
  174 13 13
  175 6 6
  186 23 23
  187 5 5
  188 4 4
  189 415 415
  190 73 73
  191 37 37
  192 4 4
  204 21 21
  205 4 4
  206 1 1
//