MassBank Record: FIO00393



 3-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: FIO00393
RECORD_TITLE: 3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (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_30eV_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$LINK: PUBCHEM 6918 CH$LINK: INCHIKEY YNVOMSDITJMNET-UHFFFAOYSA-N
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 85.011100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01p9-9700000000-8aeb788d179e7ac8d452 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 82.995600 546.000000 98 85.011100 5547.000000 999 86.014200 364.000000 66 87.007200 259.000000 47 91.054500 157.000000 28 103.054500 248.000000 45 104.062500 185.000000 33 106.065300 236.000000 43 110.990400 3562.000000 642 111.993600 242.000000 44 112.986200 147.000000 26 115.055100 123.000000 22 117.069900 346.000000 62 118.065400 133.000000 24 119.073200 133.000000 24 //