ACCESSION: MSBNK-Osaka_Univ-OUF00262
RECORD_TITLE: Heptadecanoic acid; GC-EI-TOF; MS; n TMS; RT:825.166 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$NAME: Heptadecanoate
CH$NAME: Heptadecanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₇H₃₄O₂
CH$EXACT_MASS: 270.25588
CH$SMILES: CCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
CH$LINK: CAS 506-12-7
CH$LINK: CHEBI 32365 32366
CH$LINK: CHEMSPIDER 10033
CH$LINK: LIPIDMAPS LMFA01010017
CH$LINK: PUBCHEM CID:10465
CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021596

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$CHROMATOGRAPHY: RETENTION_INDEX 2142.921
AC$CHROMATOGRAPHY: RETENTION_TIME 825.166 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-017i-0900000000-ebd7708ca40db1f69377
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  85 24 24
  86 11 11
  87 10 10
  88 7 7
  89 28 28
  90 4 4
  91 9 9
  92 2 2
  93 19 19
  94 3 3
  95 49 49
  96 8 8
  97 49 49
  98 39 39
  99 23 23
  100 4 4
  101 15 15
  102 5 5
  103 5 5
  105 27 27
  106 3 3
  107 10 10
  108 1 1
  109 16 16
  110 3 3
  111 22 22
  112 11 11
  113 5 5
  114 2 2
  115 10 10
  116 65 65
  117 999 999
  118 104 104
  119 44 44
  120 3 3
  121 8 8
  122 1 1
  123 6 6
  124 2 2
  125 6 6
  126 4 4
  127 5 5
  128 5 5
  129 464 464
  130 65 65
  131 160 160
  132 477 477
  133 100 100
  134 25 25
  135 9 9
  136 1 1
  137 2 2
  138 1 1
  139 3 3
  140 3 3
  141 3 3
  142 2 2
  143 38 38
  144 6 6
  145 234 234
  146 32 32
  147 11 11
  148 1 1
  149 3 3
  151 1 1
  153 3 3
  154 5 5
  155 4 4
  156 1 1
  157 10 10
  158 2 2
  159 23 23
  160 4 4
  161 1 1
  163 1 1
  167 2 2
  168 2 2
  169 1 1
  171 20 20
  172 4 4
  173 6 6
  174 4 4
  181 1 1
  182 1 1
  185 27 27
  186 7 7
  187 20 20
  188 7 7
  189 1 1
  195 1 1
  196 2 2
  197 1 1
  199 7 7
  200 1 1
  201 47 47
  202 8 8
  203 3 3
  209 3 3
  210 1 1
  213 6 6
  214 1 1
  215 6 6
  216 1 1
  223 1 1
  227 8 8
  228 2 2
  229 4 4
  230 1 1
  241 7 7
  242 2 2
  243 12 12
  244 3 3
  245 1 1
  255 2 2
  256 1 1
  257 9 9
  258 2 2
  269 2 2
  271 2 2
  283 10 10
  284 5 5
  285 4 4
  286 1 1
  297 2 2
  298 1 1
  299 11 11
  300 4 4
  301 2 2
  313 2 2
  326 6 6
  327 151 151
  328 52 52
  329 15 15
  330 3 3
  341 1 1
  342 22 22
  343 9 9
  344 2 2
//