MassBank Record: OUF00059

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3-Pyridylacetic acid; GC-EI-TOF; MS; n TMS; RT:496.561 sec

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

ACCESSION: OUF00059
RECORD_TITLE: 3-Pyridylacetic acid; GC-EI-TOF; MS; n TMS; RT:496.561 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$NAME: 3-Pyridylacetic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C7H7NO2
CH$EXACT_MASS: 137.0476800000000139334588311612606048583984375
CH$SMILES: OC(=O)Cc(c1)cncc1
CH$IUPAC: InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
CH$LINK: CAS 501-81-5
CH$LINK: CHEMSPIDER 106
CH$LINK: COMPTOX DTXSID3060110
CH$LINK: INCHIKEY WGNUNYPERJMVRM-UHFFFAOYSA-N
CH$LINK: PUBCHEM 108

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$CHROMATOGRAPHY: RETENTION_INDEX 1392.402
AC$CHROMATOGRAPHY: RETENTION_TIME 496.561 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kf-2900000000-aac5c5306dec497de585
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 3 3
  87 5 5
  88 6 6
  89 16 16
  90 21 21
  91 318 318
  92 403 403
  93 67 67
  94 7 7
  95 13 13
  96 2 2
  97 93 93
  98 6 6
  99 1 1
  100 1 1
  101 8 8
  103 1 1
  104 2 2
  105 1 1
  106 17 17
  107 6 6
  108 6 6
  109 4 4
  110 2 2
  111 1 1
  116 12 12
  117 116 116
  118 14 14
  119 106 106
  120 649 649
  121 60 60
  122 12 12
  123 6 6
  124 2 2
  130 1 1
  131 1 1
  132 5 5
  133 1 1
  134 16 16
  135 7 7
  136 12 12
  137 5 5
  138 17 17
  139 1 1
  146 2 2
  147 1 1
  148 7 7
  149 12 12
  150 13 13
  151 5 5
  152 2 2
  163 1 1
  164 6 6
  165 999 999
  166 168 168
  167 49 49
  168 3 3
  178 3 3
  193 2 2
  194 685 685
  195 115 115
  196 37 37
  197 3 3
  209 159 159
  210 30 30
  211 6 6
//