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MassBank Record: OUF00423

Phthalic acid; GC-EI-TOF; MS; n TMS; RT:643.857 sec

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

ACCESSION: OUF00423
RECORD_TITLE: Phthalic acid; GC-EI-TOF; MS; n TMS; RT:643.857 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$NAME: Phthalic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H6O4
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c1)c(ccc1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: CAS 88-99-3
CH$LINK: CHEMSPIDER 494478
CH$LINK: PUBCHEM 568761
CH$LINK: INCHIKEY XNGIFLGASWRNHJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021484

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$CHROMATOGRAPHY: RETENTION_INDEX 1692.196
AC$CHROMATOGRAPHY: RETENTION_TIME 643.857 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0910000000-13ae6bbb9f0d5dcc636c
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 1 1
  87 7 7
  88 2 2
  89 26 26
  90 13 13
  91 41 41
  92 7 7
  93 20 20
  94 2 2
  95 4 4
  96 3 3
  97 2 2
  101 6 6
  102 4 4
  103 28 28
  104 44 44
  105 61 61
  106 6 6
  107 4 4
  108 1 1
  109 1 1
  110 1 1
  111 2 2
  112 1 1
  113 1 1
  115 12 12
  116 3 3
  117 10 10
  118 9 9
  119 66 66
  120 10 10
  121 8 8
  122 1 1
  125 1 1
  126 15 15
  127 3 3
  129 3 3
  131 27 27
  132 7 7
  133 42 42
  134 8 8
  135 54 54
  136 7 7
  137 4 4
  140 48 48
  141 5 5
  145 2 2
  146 1 1
  147 999 999
  148 163 163
  149 86 86
  150 9 9
  151 3 3
  161 5 5
  162 2 2
  163 46 46
  164 6 6
  165 3 3
  175 1 1
  176 5 5
  177 2 2
  178 3 3
  179 4 4
  180 1 1
  181 2 2
  192 4 4
  193 21 21
  194 4 4
  195 2 2
  205 1 1
  207 2 2
  209 1 1
  219 15 15
  220 32 32
  221 46 46
  222 9 9
  223 4 4
  265 6 6
  266 2 2
  267 1 1
  294 1 1
  295 71 71
  296 18 18
  297 7 7
  298 1 1
  310 8 8
  311 2 2
//

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