ACCESSION: MSBNK-Osaka_Univ-OUF01016
RECORD_TITLE: L-Histidine; GC-EI-QQ; MS; 3 TBDMS; RT:969.54 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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: KEGG C00135
CH$LINK: KNAPSACK C00001363
CH$LINK: NIKKAJI J4.881J
CH$LINK: PUBCHEM 3435
CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID9023126

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7906A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 2571.316
AC$CHROMATOGRAPHY: RETENTION_TIME 969.54 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C24H54N3O2Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 500.35238
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-0002-2901100000-ae0f3865934743de764c
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  56 3 3
  57 4 4
  58 3 3
  59 10 10
  73 281 281
  74 25 25
  75 23 23
  76 2 2
  77 2 2
  79 1 1
  81 3 3
  82 4 4
  83 5 5
  84 4 4
  85 6 6
  86 2 2
  87 2 2
  96 2 2
  97 2 2
  98 3 3
  99 5 5
  100 3 3
  101 1 1
  102 1 1
  103 4 4
  110 3 3
  111 3 3
  112 9 9
  113 8 8
  114 2 2
  115 12 12
  116 3 3
  117 3 3
  118 2 2
  119 2 2
  120 3 3
  124 1 1
  125 3 3
  126 2 2
  128 2 2
  130 4 4
  131 4 4
  132 14 14
  133 16 16
  134 4 4
  135 2 2
  138 2 2
  139 8 8
  140 22 22
  141 4 4
  142 6 6
  143 1 1
  144 1 1
  146 6 6
  147 48 48
  148 8 8
  149 5 5
  150 2 2
  151 2 2
  152 3 3
  153 2 2
  154 2 2
  155 2 2
  156 2 2
  157 1 1
  158 2 2
  159 2 2
  160 9 9
  161 2 2
  162 2 2
  165 2 2
  166 15 15
  167 5 5
  168 5 5
  169 2 2
  170 2 2
  172 1 1
  173 1 1
  174 2 2
  179 2 2
  180 2 2
  181 5 5
  182 2 2
  183 3 3
  188 2 2
  189 3 3
  192 2 2
  193 2 2
  194 5 5
  196 999 999
  197 206 206
  198 51 51
  199 7 7
  200 1 1
  202 1 1
  207 8 8
  208 5 5
  209 6 6
  210 2 2
  211 1 1
  213 1 1
  214 1 1
  216 5 5
  217 1 1
  218 3 3
  222 2 2
  223 4 4
  224 11 11
  225 11 11
  226 3 3
  227 1 1
  236 1 1
  240 2 2
  241 1 1
  244 2 2
  245 5 5
  246 2 2
  250 1 1
  252 1 1
  253 1 1
  254 3 3
  255 1 1
  264 1 1
  265 1 1
  266 2 2
  268 3 3
  280 27 27
  281 11 11
  282 6 6
  283 3 3
  284 1 1
  285 1 1
  299 27 27
  300 7 7
  302 51 51
  303 13 13
  304 5 5
  308 14 14
  309 6 6
  310 3 3
  311 1 1
  322 3 3
  323 1 1
  336 2 2
  338 149 149
  339 47 47
  340 17 17
  341 5 5
  342 1 1
  350 1 1
  412 6 6
  413 2 2
  414 1 1
  422 3 3
  423 2 2
  440 153 153
  441 63 63
  442 26 26
  443 6 6
  444 2 2
  482 7 7
  483 3 3
  484 1 1
  497 1 1
//