ACCESSION: MSBNK-Eawag-EQ01128712
RECORD_TITLE: Ofurace; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11287

CH$NAME: Ofurace
CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆ClNO₃
CH$EXACT_MASS: 281.0819
CH$SMILES: CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl
CH$IUPAC: InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3
CH$LINK: CAS 58810-48-3
CH$LINK: CHEBI 82792
CH$LINK: KEGG C18800
CH$LINK: PUBCHEM CID:42850
CH$LINK: INCHIKEY OWDLFBLNMPCXSD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 39084

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-309
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.728 min

MS$FOCUSED_ION: BASE_PEAK 312.1342
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0891
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 3.11.0.1

PK$SPLASH: splash10-03fs-0920000000-d5c1db41b4cc63680307
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.979 C2H2ClO+ 1 76.9789 1.09
  121.0885 C8H11N+ 1 121.0886 -0.69
  132.0807 C9H10N+ 1 132.0808 -0.53
  148.1121 C10H14N+ 1 148.1121 0.32
  160.1121 C11H14N+ 1 160.1121 0.4
  178.1227 C11H16NO+ 1 178.1226 0.47
  206.1176 C12H16NO2+ 1 206.1176 0.44
  224.0838 C12H15ClNO+ 1 224.0837 0.66
  236.0838 C13H15ClNO+ 1 236.0837 0.4
  254.0943 C13H17ClNO2+ 1 254.0942 0.46
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  76.979 3741346.2 49
  121.0885 7037775.5 93
  132.0807 2211436.2 29
  148.1121 50778284 674
  160.1121 75161496 999
  178.1227 62324984 828
  206.1176 1808882.8 24
  224.0838 20447442 271
  236.0838 22308726 296
  254.0943 7210122 95
//