ACCESSION: MSBNK-Fiocruz-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$LINK: PUBCHEM CID:10700
CH$LINK: INCHIKEY QERYCTSHXKAMIS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2060177

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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
//