MassBank Record: FIO00391



 3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00391
RECORD_TITLE: 3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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$FOCUSED_ION: BASE_PEAK 129.000700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004r-6900000000-b28c90a1c00ad53308e5 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 85.011200 16338.000000 828 86.014400 890.000000 45 87.007000 793.000000 40 110.990100 959.000000 49 128.097300 849.000000 43 129.000700 19718.000000 999 130.003600 1252.000000 63 130.996500 812.000000 41 132.101900 384.000000 19 147.011400 205.000000 10 //