ACCESSION: MSBNK-Eawag-EQ01128713
RECORD_TITLE: Ofurace; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-03fs-0900000000-9467de20d320517fa8e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9789 C2H2ClO+ 1 76.9789 0.3
  105.0699 C8H9+ 1 105.0699 0.39
  121.0886 C8H11N+ 1 121.0886 0.19
  130.0656 C9H8N+ 1 130.0651 3.89
  131.0728 C9H9N+ 1 131.073 -0.89
  132.081 C9H10N+ 1 132.0808 1.44
  144.0809 C10H10N+ 1 144.0808 0.99
  145.0888 C10H11N+ 1 145.0886 1.64
  148.1122 C10H14N+ 1 148.1121 0.73
  158.0962 C11H12N+ 1 158.0964 -1.44
  160.1121 C11H14N+ 1 160.1121 0.4
  178.1228 C11H16NO+ 1 178.1226 0.72
  236.084 C13H15ClNO+ 1 236.0837 1.24
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  76.9789 8371016 105
  105.0699 713503.4 8
  121.0886 11169582 140
  130.0656 711492.3 8
  131.0728 3317899.8 41
  132.081 9387567 118
  144.0809 4054280.8 51
  145.0888 15105734 190
  148.1122 52385716 660
  158.0962 784141.4 9
  160.1121 79223096 999
  178.1228 46345892 584
  236.084 1329865.6 16
//