MassBank Record: OUF00336

Home Search Record Index

Maleic acid; GC-EI-TOF; MS; n TMS; RT:443.612 sec

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

ACCESSION: OUF00336
RECORD_TITLE: Maleic acid; GC-EI-TOF; MS; n TMS; RT:443.612 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$NAME: Maleic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H4O4
CH$EXACT_MASS: 116.0109599999999971942088450305163860321044921875
CH$SMILES: OC(=O)C=CC(O)=O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
CH$LINK: CAS 110-16-7
CH$LINK: CHEMSPIDER 55232
CH$LINK: COMPTOX DTXSID8021517
CH$LINK: INCHIKEY VZCYOOQTPOCHFL-UPHRSURJSA-N
CH$LINK: PUBCHEM 61293

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$CHROMATOGRAPHY: RETENTION_INDEX 1297.536
AC$CHROMATOGRAPHY: RETENTION_TIME 443.612 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0900000000-170a9d63d0cb31451c1d
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  85 21 21
  86 4 4
  87 7 7
  88 1 1
  89 5 5
  92 2 2
  93 7 7
  94 1 1
  95 3 3
  97 2 2
  98 23 23
  99 11 11
  100 3 3
  101 5 5
  102 3 3
  103 14 14
  104 2 2
  105 6 6
  107 1 1
  111 4 4
  113 16 16
  114 2 2
  115 47 47
  116 6 6
  117 17 17
  118 3 3
  119 6 6
  126 24 24
  127 7 7
  128 7 7
  129 5 5
  131 20 20
  132 7 7
  133 58 58
  134 9 9
  135 6 6
  141 1 1
  142 6 6
  143 35 35
  144 4 4
  145 2 2
  146 1 1
  147 999 999
  148 159 159
  149 86 86
  150 9 9
  151 3 3
  155 15 15
  156 3 3
  157 10 10
  158 1 1
  159 3 3
  170 25 25
  171 8 8
  172 2 2
  173 4 4
  201 1 1
  215 9 9
  216 3 3
  217 2 2
  242 6 6
  243 1 1
  245 74 74
  246 15 15
  247 7 7
  248 1 1
//