ACCESSION: MSBNK-Osaka_Univ-OUF00309
RECORD_TITLE: L-Histidine; GC-EI-TOF; MS; n TMS; RT:739.259 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$NAME: L-Histidine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₉N₃O₂
CH$EXACT_MASS: 155.06948
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
CH$LINK: CAS 71-00-1
CH$LINK: CHEBI 15971 32510 32511 32512 32513
CH$LINK: CHEMSPIDER 6038
CH$LINK: KEGG C00135 D00032
CH$LINK: PUBCHEM CID:6274
CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID9023126

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$CHROMATOGRAPHY: RETENTION_INDEX 1917.024
AC$CHROMATOGRAPHY: RETENTION_TIME 739.259 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-0910000000-8284a673a35f7ac2241f
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  85 16 16
  86 13 13
  87 4 4
  88 1 1
  89 1 1
  90 1 1
  92 1 1
  93 2 2
  95 1 1
  96 5 5
  97 5 5
  98 13 13
  99 4 4
  100 90 90
  101 17 17
  102 7 7
  103 8 8
  105 2 2
  108 1 1
  109 2 2
  110 14 14
  111 7 7
  112 17 17
  113 4 4
  114 2 2
  115 5 5
  116 3 3
  117 7 7
  118 3 3
  119 2 2
  120 2 2
  121 2 2
  122 1 1
  123 2 2
  124 4 4
  125 4 4
  126 15 15
  127 4 4
  128 5 5
  129 2 2
  130 13 13
  131 14 14
  132 22 22
  133 16 16
  134 4 4
  135 2 2
  136 2 2
  137 2 2
  138 3 3
  139 8 8
  140 3 3
  141 3 3
  142 1 1
  144 2 2
  146 3 3
  147 55 55
  148 11 11
  149 7 7
  150 4 4
  151 3 3
  152 2 2
  153 39 39
  154 999 999
  155 223 223
  156 57 57
  157 9 9
  158 3 3
  159 3 3
  160 3 3
  163 2 2
  165 2 2
  166 23 23
  167 8 8
  168 3 3
  172 2 2
  174 2 2
  175 1 1
  180 1 1
  181 2 2
  182 17 17
  183 6 6
  184 3 3
  190 1 1
  194 1 1
  198 1 1
  202 1 1
  203 3 3
  208 1 1
  211 2 2
  212 1 1
  218 48 48
  219 10 10
  220 4 4
  223 1 1
  224 1 1
  225 3 3
  226 15 15
  227 4 4
  228 2 2
  237 1 1
  238 34 34
  239 11 11
  240 4 4
  241 1 1
  252 1 1
  253 1 1
  254 159 159
  255 41 41
  256 17 17
  257 12 12
  258 3 3
  266 8 8
  267 2 2
  268 2 2
  328 4 4
  329 2 2
  330 1 1
  338 1 1
  356 14 14
  357 5 5
  358 2 2
  371 4 4
  372 2 2
//