MassBank Record: FIO00389



 2-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00389
RECORD_TITLE: 2-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB160_2-Thiophenecarboxylic-acid_pos_30eV_rep000003.txt

CH$NAME: 2-Thiophenecarboxylic acid CH$COMPOUND_CLASS: unknown CH$FORMULA: C5H4O2S CH$EXACT_MASS: 127.99320 CH$SMILES: OC(=O)c(c1)scc1 CH$IUPAC: InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) CH$LINK: CAS 527-72-0 CH$LINK: CHEMSPIDER 10250 CH$LINK: PUBCHEM 10700
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 110.990100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03dr-6900000000-3e7eda432f0a5200cc76 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 82.995400 807.000000 110 85.010800 5519.000000 753 86.013800 258.000000 35 87.006700 335.000000 46 91.054000 229.000000 31 103.054200 286.000000 39 104.061400 177.000000 24 106.065200 313.000000 43 110.990100 7323.000000 999 111.992800 469.000000 64 112.985800 329.000000 45 115.054400 215.000000 29 117.069700 316.000000 43 118.064900 134.000000 18 119.072900 176.000000 24 //