ACCESSION: MSBNK-Osaka_Univ-OUF00462
RECORD_TITLE: Spermidine; GC-EI-TOF; MS; n TMS; RT:862.035 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$NAME: Spermidine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₉N₃
CH$EXACT_MASS: 145.15790
CH$SMILES: NCCCCNCCCN
CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
CH$LINK: CAS 124-20-9
CH$LINK: CHEBI 16610
CH$LINK: CHEMSPIDER 1071
CH$LINK: KEGG C00315
CH$LINK: PUBCHEM CID:1102
CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4036645

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$CHROMATOGRAPHY: RETENTION_INDEX 2247.223
AC$CHROMATOGRAPHY: RETENTION_TIME 862.035 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00rf-1900000000-c88ed717e55f237cf01c
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  85 28 28
  86 592 592
  87 67 67
  88 37 37
  89 3 3
  90 1 1
  92 1 1
  94 2 2
  95 1 1
  96 13 13
  97 6 6
  98 22 22
  99 56 56
  100 311 311
  101 71 71
  102 95 95
  103 15 15
  104 4 4
  108 1 1
  110 13 13
  111 4 4
  112 35 35
  113 18 18
  114 77 77
  115 143 143
  116 741 741
  117 102 102
  118 34 34
  119 4 4
  124 5 5
  125 2 2
  126 54 54
  127 13 13
  128 108 108
  129 69 69
  130 152 152
  131 45 45
  132 23 23
  133 4 4
  134 1 1
  138 1 1
  139 1 1
  140 34 34
  141 12 12
  142 178 178
  143 32 32
  144 999 999
  145 131 131
  146 127 127
  147 18 18
  148 8 8
  149 1 1
  151 1 1
  152 2 2
  153 1 1
  154 69 69
  155 20 20
  156 390 390
  157 165 165
  158 58 58
  159 12 12
  160 291 291
  161 55 55
  162 24 24
  163 3 3
  164 1 1
  168 10 10
  169 3 3
  170 165 165
  171 30 30
  172 236 236
  173 63 63
  174 582 582
  175 108 108
  176 48 48
  177 6 6
  178 1 1
  182 3 3
  183 25 25
  184 11 11
  185 7 7
  186 54 54
  187 19 19
  188 16 16
  189 4 4
  190 2 2
  198 5 5
  199 3 3
  200 41 41
  201 91 91
  202 24 24
  203 9 9
  204 2 2
  212 2 2
  213 2 2
  214 48 48
  215 15 15
  216 10 10
  217 2 2
  218 1 1
  226 1 1
  227 1 1
  228 1 1
  229 5 5
  230 1 1
  231 1 1
  241 1 1
  243 2 2
  244 1 1
  245 1 1
  255 1 1
  257 2 2
  259 2 2
  273 1 1
  303 12 12
  304 4 4
  305 1 1
  315 1 1
  317 9 9
  318 4 4
  319 1 1
  344 10 10
  345 4 4
  346 2 2
  490 6 6
  491 4 4
  492 2 2
//