ACCESSION: MSBNK-Fiocruz-FIO00388
RECORD_TITLE: 2-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] 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$LINK: PUBCHEM CID:10700
CH$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 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$FOCUSED_ION: BASE_PEAK 85.010900
MS$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
//