ACCESSION: MSBNK-Fiocruz-FIO00393
RECORD_TITLE: 3-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] 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$LINK: PUBCHEM CID:6918
CH$LINK: INCHIKEY YNVOMSDITJMNET-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40236745

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$FOCUSED_ION: BASE_PEAK 85.011100
MS$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
//