ACCESSION: MSBNK-Osaka_Univ-OUF00412
RECORD_TITLE: Palmitoleic acid; GC-EI-TOF; MS; n TMS; RT:781.407 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$NAME: Palmitoleate
CH$NAME: Palmitoleic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₆H₃₀O₂
CH$EXACT_MASS: 254.22458
CH$SMILES: CCCCCCC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
CH$LINK: CAS 373-49-9
CH$LINK: CHEBI 28716 32372
CH$LINK: CHEMSPIDER 393216
CH$LINK: KEGG C08362
CH$LINK: LIPIDMAPS LMFA01030056
CH$LINK: PUBCHEM CID:445638
CH$LINK: INCHIKEY SECPZKHBENQXJG-FPLPWBNLSA-N
CH$LINK: COMPTOX DTXSID0041197

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$CHROMATOGRAPHY: RETENTION_INDEX 2024.972
AC$CHROMATOGRAPHY: RETENTION_TIME 781.407 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00mk-2900000000-6683cd8579813b4f1ebb
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  85 55 55
  86 21 21
  87 16 16
  88 12 12
  89 45 45
  90 7 7
  91 62 62
  92 19 19
  93 83 83
  94 46 46
  95 188 188
  96 289 289
  97 171 171
  98 215 215
  99 53 53
  100 7 7
  101 21 21
  102 7 7
  103 13 13
  104 3 3
  105 53 53
  106 13 13
  107 44 44
  108 29 29
  109 100 100
  110 106 106
  111 71 71
  112 42 42
  113 14 14
  114 5 5
  115 14 14
  116 107 107
  117 999 999
  118 111 111
  119 78 78
  120 15 15
  121 45 45
  122 18 18
  123 78 78
  124 44 44
  125 24 24
  126 12 12
  127 12 12
  128 11 11
  129 791 791
  130 117 117
  131 175 175
  132 169 169
  133 71 71
  134 35 35
  135 31 31
  136 13 13
  137 53 53
  138 41 41
  139 18 18
  140 7 7
  141 19 19
  142 11 11
  143 54 54
  144 12 12
  145 266 266
  146 38 38
  147 31 31
  148 16 16
  149 12 12
  150 6 6
  151 31 31
  152 83 83
  153 19 19
  154 5 5
  155 41 41
  156 13 13
  157 26 26
  158 10 10
  159 22 22
  160 5 5
  161 10 10
  162 5 5
  163 5 5
  164 2 2
  165 19 19
  166 16 16
  167 7 7
  168 5 5
  169 16 16
  170 11 11
  171 36 36
  172 16 16
  173 18 18
  174 6 6
  175 5 5
  176 3 3
  177 2 2
  178 1 1
  179 11 11
  180 7 7
  181 6 6
  182 2 2
  183 21 21
  184 11 11
  185 63 63
  186 19 19
  187 16 16
  188 8 8
  189 4 4
  190 2 2
  191 1 1
  192 14 14
  193 16 16
  194 61 61
  195 14 14
  196 2 2
  197 6 6
  198 2 2
  199 73 73
  200 15 15
  201 17 17
  202 2 2
  203 1 1
  207 8 8
  208 10 10
  209 3 3
  211 6 6
  212 1 1
  213 17 17
  214 5 5
  215 5 5
  216 1 1
  217 2 2
  218 6 6
  219 2 2
  221 1 1
  222 1 1
  223 1 1
  225 3 3
  226 1 1
  227 14 14
  228 4 4
  229 10 10
  230 5 5
  231 1 1
  235 1 1
  236 40 40
  237 10 10
  238 1 1
  239 2 2
  241 7 7
  242 2 2
  243 6 6
  244 6 6
  245 1 1
  253 2 2
  254 1 1
  255 4 4
  256 1 1
  257 1 1
  258 2 2
  259 1 1
  267 4 4
  268 2 2
  269 2 2
  270 1 1
  271 1 1
  283 4 4
  284 1 1
  285 2 2
  310 6 6
  311 169 169
  312 69 69
  313 19 19
  314 3 3
  315 1 1
  326 15 15
  327 8 8
  328 2 2
//