MassBank Record: MSBNK-GL_Sciences_Inc-GLS00128
ACCESSION: MSBNK-GL_Sciences_Inc-GLS00128
RECORD_TITLE: Octanoic acid; EI-B; MS; 1 TMS; RT: 440.72 s
DATE: 2016.01.19 (Created 2012.08.03, modified 2013.07.31)
AUTHORS: Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
LICENSE: CC BY-SA
COPYRIGHT: GLS
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$EXACT_MASS: 144.11503
CH$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$LINK: CHEBI
28837
CH$LINK: KEGG
C06423
CH$LINK: PUBCHEM 8658
CH$LINK: INCHIKEY
WWZKQHOCKIZLMA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3021645
AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: GAS_PRESSURE 75 kPa
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C(2 min)-15 C/min - 330C
AC$CHROMATOGRAPHY: RETENTION_INDEX 1264
AC$CHROMATOGRAPHY: RETENTION_TIME 440.72
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0uyi-0931100000-7668e36e436054042b5c
PK$NUM_PEAK: 351
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