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MassBank Record: OUF00042

Picolinic acid; GC-EI-TOF; MS; n TMS; RT:459.821 sec

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

ACCESSION: OUF00042
RECORD_TITLE: Picolinic acid; GC-EI-TOF; MS; n TMS; RT:459.821 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$NAME: 2-Picolinate
CH$NAME: Picolinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H5NO2
CH$EXACT_MASS: 123.03203
CH$SMILES: OC(=O)c(c1)nccc1
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
CH$LINK: CAS 98-98-6
CH$LINK: CHEBI 28747
CH$LINK: CHEMSPIDER 993
CH$LINK: KEGG C10164
CH$LINK: PUBCHEM CID:1018
CH$LINK: INCHIKEY SIOXPEMLGUPBBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7031903

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$CHROMATOGRAPHY: RETENTION_INDEX 1326.441
AC$CHROMATOGRAPHY: RETENTION_TIME 459.821 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-001r-0900000000-3d42fed18a7170ac902c
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  85 6 6
  86 4 4
  87 1 1
  90 3 3
  91 2 2
  92 23 23
  93 85 85
  94 20 20
  95 14 14
  96 6 6
  97 7 7
  98 3 3
  99 4 4
  100 2 2
  103 1 1
  104 3 3
  105 1 1
  106 157 157
  107 34 34
  108 29 29
  109 29 29
  110 10 10
  111 1 1
  119 1 1
  120 21 21
  121 3 3
  122 38 38
  123 4 4
  124 2 2
  132 2 2
  134 6 6
  135 4 4
  136 636 636
  137 88 88
  138 27 27
  139 2 2
  147 1 1
  148 2 2
  149 13 13
  150 91 91
  151 61 61
  152 132 132
  153 20 20
  154 6 6
  155 1 1
  164 1 1
  165 1 1
  166 21 21
  167 64 64
  168 11 11
  169 3 3
  179 1 1
  180 999 999
  181 144 144
  182 47 47
  183 4 4
  194 2 2
  195 1 1
//

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