ACCESSION: MSBNK-GL_Sciences_Inc-GLS00048
RECORD_TITLE: 6-Hydroxynicotinic acid; EI-B; MS; 2 TMS; RT: 622.09 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: GL Sciences Inc.
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$NAME: 6-Hydroxynicotinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H5NO3
CH$EXACT_MASS: 139.02694
CH$SMILES: OC(=O)c(c1)cnc(O)c1
CH$IUPAC: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
CH$LINK: CAS
5006-66-6
CH$LINK: CHEBI
16168
CH$LINK: KEGG
C01020
CH$LINK: PUBCHEM 4265
CH$LINK: INCHIKEY
BLHCMGRVFXRYRN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0057754
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$CHROMATOGRAPHY: RETENTION_INDEX 1579
AC$CHROMATOGRAPHY: RETENTION_TIME 622.09
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-014i-0290000000-8fed092a7657e583c5d7
PK$NUM_PEAK: 375
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//
