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MassBank Record: OUF00392

Pelargonic acid; GC-EI-TOF; MS; n TMS; RT:477.144 sec

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

ACCESSION: OUF00392
RECORD_TITLE: Pelargonic acid; GC-EI-TOF; MS; n TMS; RT:477.144 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$NAME: Nonanoic acid(C9)
CH$NAME: Pelargonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H18O2
CH$EXACT_MASS: 158.13068
CH$SMILES: CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
CH$LINK: CAS 112-05-0
CH$LINK: CHEBI 29019 32361
CH$LINK: CHEMSPIDER 7866
CH$LINK: KEGG C01601
CH$LINK: LIPIDMAPS LMFA01010009
CH$LINK: PUBCHEM CID:8158
CH$LINK: INCHIKEY FBUKVWPVBMHYJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021641

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$CHROMATOGRAPHY: RETENTION_INDEX 1357.542
AC$CHROMATOGRAPHY: RETENTION_TIME 477.144 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014i-0910000000-29827f2f9240f991b625
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  85 29 29
  86 23 23
  87 14 14
  88 16 16
  89 30 30
  90 4 4
  91 10 10
  93 12 12
  94 3 3
  95 12 12
  96 10 10
  97 27 27
  98 29 29
  99 34 34
  100 4 4
  101 36 36
  102 5 5
  103 5 5
  105 56 56
  106 2 2
  107 3 3
  111 15 15
  112 13 13
  113 3 3
  114 1 1
  115 14 14
  116 68 68
  117 999 999
  118 96 96
  119 44 44
  121 5 5
  123 2 2
  124 2 2
  125 1 1
  128 2 2
  129 401 401
  130 54 54
  131 274 274
  132 330 330
  133 52 52
  134 14 14
  139 5 5
  140 3 3
  141 5 5
  143 35 35
  144 3 3
  145 121 121
  146 17 17
  147 5 5
  157 12 12
  159 22 22
  160 1 1
  171 33 33
  172 2 2
  173 3 3
  185 10 10
  187 25 25
  188 4 4
  201 18 18
  215 449 449
  216 80 80
  217 27 27
  218 1 1
  230 10 10
  231 1 1
  254 2 2
  256 1 1
  273 1 1
  311 2 2
  458 1 1
  476 1 1
  498 1 1
//

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