ACCESSION: MSBNK-Osaka_Univ-OUF00310
RECORD_TITLE: L-Histidinol; GC-EI-TOF; MS; n TMS; RT:710.972 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$NAME: L-Histidinol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₁N₃O
CH$EXACT_MASS: 141.09021
CH$SMILES: C1=C(NC=N1)C[C@@H](CO)N
CH$IUPAC: InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
CH$LINK: CAS 4836-52-6
CH$LINK: CHEBI 16255
CH$LINK: CHEMSPIDER 144886
CH$LINK: KEGG C00860
CH$LINK: PUBCHEM CID:165271
CH$LINK: INCHIKEY ZQISRDCJNBUVMM-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID50863460

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$CHROMATOGRAPHY: RETENTION_INDEX 1848.022
AC$CHROMATOGRAPHY: RETENTION_TIME 710.972 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-0960000000-04ea4478dfe81318bf5c
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  85 32 32
  86 27 27
  87 14 14
  88 41 41
  89 32 32
  90 4 4
  92 3 3
  93 3 3
  94 5 5
  95 18 18
  96 17 17
  97 13 13
  98 37 37
  99 16 16
  100 160 160
  101 25 25
  102 18 18
  103 17 17
  104 4 4
  105 5 5
  106 2 2
  107 8 8
  108 2 2
  109 7 7
  110 31 31
  111 16 16
  112 44 44
  113 15 15
  114 57 57
  115 26 26
  116 148 148
  117 37 37
  118 13 13
  119 6 6
  120 2 2
  121 3 3
  122 1 1
  123 4 4
  124 7 7
  125 14 14
  126 24 24
  127 11 11
  128 10 10
  129 10 10
  130 35 35
  131 35 35
  132 36 36
  133 38 38
  134 6 6
  135 5 5
  136 5 5
  137 4 4
  138 7 7
  139 23 23
  140 10 10
  141 10 10
  142 4 4
  143 4 4
  144 4 4
  145 2 2
  146 12 12
  147 98 98
  148 20 20
  149 11 11
  150 9 9
  151 11 11
  152 6 6
  153 169 169
  154 999 999
  155 383 383
  156 76 76
  157 15 15
  158 9 9
  159 4 4
  162 2 2
  163 2 2
  164 2 2
  165 5 5
  166 42 42
  167 39 39
  168 10 10
  169 5 5
  170 3 3
  172 7 7
  173 2 2
  176 3 3
  177 1 1
  178 1 1
  179 11 11
  180 8 8
  181 8 8
  182 47 47
  183 13 13
  184 8 8
  185 2 2
  186 1 1
  188 72 72
  189 26 26
  190 10 10
  191 1 1
  192 1 1
  193 2 2
  194 5 5
  195 5 5
  196 4 4
  197 5 5
  198 3 3
  199 3 3
  202 2 2
  203 13 13
  204 722 722
  205 147 147
  206 60 60
  207 9 9
  208 4 4
  209 1 1
  211 9 9
  212 4 4
  213 4 4
  223 1 1
  224 1 1
  225 11 11
  226 192 192
  227 51 51
  228 20 20
  229 4 4
  238 41 41
  239 19 19
  240 9 9
  241 1 1
  242 2 2
  252 30 30
  253 23 23
  254 573 573
  255 146 146
  256 55 55
  257 12 12
  267 2 2
  268 6 6
  269 1 1
  282 1 1
  285 1 1
  341 1 1
  342 34 34
  343 15 15
  344 5 5
  345 1 1
  384 1 1
//