MassBank Record: FIO00392



 3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00392
RECORD_TITLE: 3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB161_3-Thiophenecarboxylic-acid_pos_20eV_rep000004.txt

CH$NAME: 3-Thiophenecarboxylic acid CH$COMPOUND_CLASS: unknown CH$FORMULA: C5H4O2S CH$EXACT_MASS: 127.99320 CH$SMILES: OC(=O)c(c1)csc1 CH$IUPAC: InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) CH$LINK: CAS 88-13-1 CH$LINK: CHEMSPIDER 6652 CH$LINK: PUBCHEM 6918
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 85.010800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-9400000000-3f93e59c7f6c230be7b5 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 85.010800 15910.000000 999 86.013800 759.000000 48 87.006600 715.000000 45 104.062200 366.000000 23 106.065200 392.000000 25 110.990200 4687.000000 294 111.993000 248.000000 16 112.986200 197.000000 12 117.070000 493.000000 31 119.073200 329.000000 21 129.000500 1146.000000 72 134.096800 194.000000 12 //