ACCESSION: MSBNK-Osaka_Univ-OUF00145
RECORD_TITLE: Creatinine; GC-EI-TOF; MS; n TMS; RT:577.544 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$NAME: Creatinine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₇N₃O
CH$EXACT_MASS: 113.05891
CH$SMILES: O=C(C1)NC(=N)N(C)1
CH$IUPAC: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
CH$LINK: CAS 60-27-5
CH$LINK: CHEBI 16737 201329
CH$LINK: CHEMSPIDER 568
CH$LINK: KEGG C00791 D03600
CH$LINK: PUBCHEM CID:588
CH$LINK: INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8045987

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$CHROMATOGRAPHY: RETENTION_INDEX 1550.823
AC$CHROMATOGRAPHY: RETENTION_TIME 577.544 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-0900000000-434db9fb715c467d6e22
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  85 7 7
  86 21 21
  87 11 11
  88 3 3
  89 1 1
  95 3 3
  98 8 8
  99 49 49
  100 326 326
  101 45 45
  102 17 17
  103 4 4
  105 4 4
  106 3 3
  109 1 1
  110 1 1
  111 6 6
  112 9 9
  113 15 15
  114 79 79
  115 999 999
  116 120 120
  117 53 53
  118 5 5
  121 4 4
  122 1 1
  124 1 1
  126 14 14
  127 2 2
  128 29 29
  129 8 8
  130 39 39
  131 38 38
  132 13 13
  133 9 9
  134 2 2
  139 2 2
  141 16 16
  142 18 18
  143 464 464
  144 59 59
  145 24 24
  146 6 6
  147 63 63
  148 11 11
  149 4 4
  155 8 8
  156 5 5
  157 18 18
  158 14 14
  159 8 8
  160 1 1
  161 3 3
  163 3 3
  171 134 134
  172 35 35
  173 14 14
  174 1 1
  177 2 2
  187 29 29
  188 8 8
  190 2 2
  199 6 6
  200 1 1
  201 5 5
  204 5 5
  205 1 1
  214 3 3
  215 11 11
  216 4 4
  223 2 2
  224 2 2
  226 5 5
  228 1 1
  234 1 1
  240 3 3
  241 18 18
  242 3 3
  243 1 1
  254 2 2
  256 5 5
  257 3 3
  259 1 1
  267 1 1
  269 1 1
  270 1 1
  276 3 3
  277 2 2
  287 4 4
  295 1 1
  302 4 4
  311 1 1
  313 3 3
  314 51 51
  315 17 17
  316 6 6
  317 4 4
  329 83 83
  330 33 33
  331 13 13
  332 3 3
  342 1 1
  365 1 1
  370 2 2
  372 2 2
  379 2 2
  381 4 4
  384 4 4
  395 1 1
  405 1 1
  418 1 1
  419 1 1
  421 2 2
  434 1 1
  435 1 1
  439 1 1
  441 2 2
  445 2 2
  469 1 1
  474 1 1
  476 3 3
  478 1 1
  479 1 1
  481 2 2
  483 1 1
  492 1 1
//