ACCESSION: MSBNK-Osaka_Univ-OUF00300
RECORD_TITLE: Lauric acid; GC-EI-TOF; MS; n TMS; RT:624.893 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$NAME: Lauric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
CH$LINK: CAS 143-07-7
CH$LINK: CHEBI 18262 30805
CH$LINK: CHEMSPIDER 3756
CH$LINK: KEGG C02679
CH$LINK: LIPIDMAPS LMFA01010012
CH$LINK: PUBCHEM CID:3893
CH$LINK: INCHIKEY POULHZVOKOAJMA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021590

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$CHROMATOGRAPHY: RETENTION_INDEX 1650.925
AC$CHROMATOGRAPHY: RETENTION_TIME 624.893 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0159-0910000000-a12b321a54a44ae28972
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  85 29 29
  86 17 17
  87 13 13
  88 11 11
  89 32 32
  90 6 6
  91 13 13
  92 3 3
  93 17 17
  94 4 4
  95 69 69
  96 10 10
  97 41 41
  98 33 33
  99 26 26
  100 4 4
  101 23 23
  102 5 5
  103 8 8
  105 40 40
  106 4 4
  107 7 7
  108 1 1
  109 21 21
  110 3 3
  111 17 17
  112 9 9
  113 3 3
  114 2 2
  115 13 13
  116 77 77
  117 999 999
  118 105 105
  119 44 44
  120 2 2
  121 5 5
  123 3 3
  125 4 4
  126 15 15
  127 5 5
  128 5 5
  129 425 425
  130 56 56
  131 203 203
  132 379 379
  133 65 65
  134 19 19
  135 4 4
  139 6 6
  140 3 3
  141 3 3
  142 2 2
  143 35 35
  144 5 5
  145 153 153
  146 22 22
  147 10 10
  149 1 1
  153 2 2
  155 1 1
  157 16 16
  158 2 2
  159 21 21
  160 3 3
  161 1 1
  163 2 2
  171 18 18
  172 2 2
  173 12 12
  174 2 2
  175 1 1
  181 1 1
  183 1 1
  185 19 19
  186 2 2
  187 17 17
  188 3 3
  191 9 9
  199 3 3
  201 29 29
  202 5 5
  213 18 18
  214 3 3
  215 5 5
  216 1 1
  227 3 3
  229 17 17
  230 4 4
  243 4 4
  256 1 1
  257 271 271
  258 58 58
  259 18 18
  260 2 2
  272 13 13
  273 3 3
//