ACCESSION: MSBNK-Fiocruz-FIO00392
RECORD_TITLE: 3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 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_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$FOCUSED_ION: BASE_PEAK 85.010800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9400000000-3f93e59c7f6c230be7b5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  85.010800 15910.000000 999
  86.013800 759.000000 48
  87.006600 715.000000 45
  104.062200 366.000000 23
  106.065200 392.000000 25
  110.990200 4687.000000 294
  111.993000 248.000000 16
  112.986200 197.000000 12
  117.070000 493.000000 31
  119.073200 329.000000 21
  129.000500 1146.000000 72
  134.096800 194.000000 12
//