MassBank Record: OUF00383

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Octanoic acid; GC-EI-TOF; MS; n TMS; RT:421.606 sec

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: OUF00383
RECORD_TITLE: Octanoic acid; GC-EI-TOF; MS; n TMS; RT:421.606 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$NAME: Octanoic acid
CH$NAME: n-Caprylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H16O2
CH$EXACT_MASS: 144.11502999999999019564711488783359527587890625
CH$SMILES: CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
CH$LINK: CAS 124-07-2
CH$LINK: CHEBI 25646 28837
CH$LINK: CHEMSPIDER 370
CH$LINK: COMPTOX DTXSID3021645
CH$LINK: INCHIKEY WWZKQHOCKIZLMA-UHFFFAOYSA-N
CH$LINK: KEGG C06423
CH$LINK: LIPIDMAPS LMFA01010008
CH$LINK: PUBCHEM 379

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$CHROMATOGRAPHY: RETENTION_INDEX 1260.920
AC$CHROMATOGRAPHY: RETENTION_TIME 421.606 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0159-0910000000-e609d5de69ede6fbcde0
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  85 38 38
  86 33 33
  87 23 23
  88 23 23
  89 31 31
  90 7 7
  91 18 18
  92 3 3
  93 13 13
  94 3 3
  95 10 10
  96 6 6
  97 31 31
  98 37 37
  99 37 37
  100 6 6
  101 45 45
  102 8 8
  103 12 12
  104 1 1
  105 64 64
  106 6 6
  107 11 11
  108 5 5
  109 46 46
  110 5 5
  111 7 7
  113 4 4
  114 1 1
  115 16 16
  116 75 75
  117 999 999
  118 101 101
  119 48 48
  120 3 3
  124 1 1
  125 8 8
  126 12 12
  127 10 10
  128 5 5
  129 374 374
  130 49 49
  131 313 313
  132 309 309
  133 50 50
  134 15 15
  141 2 2
  143 32 32
  144 4 4
  145 109 109
  146 16 16
  147 8 8
  155 1 1
  156 1 1
  157 47 47
  158 8 8
  159 27 27
  160 5 5
  169 1 1
  171 9 9
  172 1 1
  173 29 29
  174 5 5
  183 1 1
  185 1 1
  187 9 9
  188 1 1
  189 1 1
  199 2 2
  200 1 1
  201 517 517
  202 87 87
  203 27 27
  204 2 2
  205 1 1
  215 1 1
  216 10 10
  217 1 1
  304 1 1
//