MassBank Record: FIO00388



 2-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: FIO00388
RECORD_TITLE: 2-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB160_2-Thiophenecarboxylic-acid_pos_20eV_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$LINK: PUBCHEM 10700 CH$LINK: INCHIKEY QERYCTSHXKAMIS-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 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 85.010900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01p9-9600000000-9fde5628ca565ea27999 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 82.995500 181.000000 11 85.010900 16886.000000 999 86.013700 796.000000 47 87.006700 742.000000 44 104.062100 366.000000 22 106.065100 482.000000 29 110.990100 9281.000000 549 111.993000 503.000000 30 112.985700 341.000000 20 117.070000 531.000000 31 119.073000 370.000000 22 129.000500 1472.000000 87 134.096500 231.000000 14 //