ACCESSION: MSBNK-Osaka_Univ-OUF00128
RECORD_TITLE: Bicine; GC-EI-TOF; MS; n TMS; RT:637.362 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$NAME: Bicine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃NO₄
CH$EXACT_MASS: 163.08446
CH$SMILES: OCCN(CCO)CC(O)=O
CH$IUPAC: InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
CH$LINK: CAS 150-25-4
CH$LINK: CHEBI 39066 40957
CH$LINK: CHEMSPIDER 8431
CH$LINK: COMPTOX DTXSID3041669
CH$LINK: INCHIKEY FSVCELGFZIQNCK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8761

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$CHROMATOGRAPHY: RETENTION_INDEX 1678.062
AC$CHROMATOGRAPHY: RETENTION_TIME 637.362 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0fb9-0950000000-13cea6f57c5544417311
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  85 17 17
  86 72 72
  87 39 39
  88 48 48
  89 54 54
  90 7 7
  91 4 4
  92 4 4
  93 3 3
  94 1 1
  95 1 1
  96 6 6
  97 1 1
  98 21 21
  99 14 14
  100 109 109
  101 210 210
  102 56 56
  103 429 429
  104 45 45
  105 28 28
  106 2 2
  107 1 1
  110 3 3
  111 1 1
  112 3 3
  113 4 4
  114 29 29
  115 38 38
  116 132 132
  117 430 430
  118 53 53
  119 45 45
  120 5 5
  121 3 3
  126 2 2
  128 50 50
  129 27 27
  130 444 444
  131 86 86
  132 39 39
  133 140 140
  134 21 21
  135 17 17
  136 1 1
  137 1 1
  140 1 1
  141 1 1
  142 21 21
  143 8 8
  144 156 156
  145 49 49
  146 42 42
  147 311 311
  148 53 53
  149 39 39
  150 5 5
  151 2 2
  154 1 1
  156 9 9
  157 8 8
  158 140 140
  159 24 24
  160 61 61
  161 11 11
  162 3 3
  163 3 3
  170 6 6
  171 1 1
  172 81 81
  173 21 21
  174 39 39
  175 9 9
  176 3 3
  177 5 5
  178 1 1
  184 3 3
  185 1 1
  186 13 13
  187 3 3
  188 27 27
  189 6 6
  190 3 3
  191 14 14
  192 3 3
  193 2 2
  198 1 1
  200 5 5
  201 1 1
  202 4 4
  203 1 1
  204 17 17
  205 4 4
  206 1 1
  207 1 1
  216 2 2
  217 2 2
  218 52 52
  219 20 20
  220 7 7
  221 2 2
  230 1 1
  232 22 22
  233 7 7
  234 3 3
  235 1 1
  246 17 17
  247 6 6
  248 90 90
  249 39 39
  250 18 18
  251 4 4
  259 1 1
  260 12 12
  261 6 6
  262 328 328
  263 80 80
  264 35 35
  265 7 7
  266 2 2
  267 1 1
  268 1 1
  269 1 1
  274 9 9
  275 7 7
  276 999 999
  277 239 239
  278 101 101
  279 17 17
  280 3 3
  289 3 3
  290 1 1
  291 3 3
  335 1 1
  336 43 43
  337 19 19
  338 9 9
  339 1 1
  363 1 1
  364 41 41
  365 16 16
  366 6 6
  367 1 1
  378 1 1
  379 12 12
  380 5 5
  381 2 2
//