MassBank Record: SM809305



 Oxazol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM809305
RECORD_TITLE: Oxazol; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8093

CH$NAME: Oxazol CH$NAME: 1,3-oxazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C3H3NO CH$EXACT_MASS: 69.02146 CH$SMILES: O1C=CN=C1 CH$IUPAC: InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H CH$LINK: CAS 288-42-6 CH$LINK: CHEBI 35597 CH$LINK: PUBCHEM CID:9255 CH$LINK: INCHIKEY ZCQWOFVYLHDMMC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8898
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 0.700 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.1119 MS$FOCUSED_ION: PRECURSOR_M/Z 70.0287 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$SPLASH: splash10-00di-9000000000-ee82cf667db0c2a87159 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0288 C3H4NO+ 1 70.0287 1.39 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 70.0288 1562221.1 999 //