ACCESSION: MSBNK-CASMI_2016-SM815801
RECORD_TITLE: Thiazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8158

CH$NAME: Thiazole
CH$NAME: 1,3-thiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃H₃NS
CH$EXACT_MASS: 84.99862
CH$SMILES: S1C=CN=C1
CH$IUPAC: InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
CH$LINK: CAS 504-78-9
CH$LINK: CHEBI 43732
CH$LINK: PUBCHEM CID:9256
CH$LINK: INCHIKEY FZWLAAWBMGSTSO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8899
CH$LINK: COMPTOX DTXSID2059776

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.896 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 117.0908
MS$FOCUSED_ION: PRECURSOR_M/Z 86.0059
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-9000000000-2af2c17c045ee1aba995
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9873 C2H2S+ 1 57.9872 2.04
  58.9951 C2H3S+ 1 58.995 2.22
  86.0059 C3H4NS+ 1 86.0059 -0.44
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  57.9873 21757.8 1
  58.9951 389643.9 26
  86.0059 14953255 999
//