ACCESSION: MSBNK-Eawag-EQ01128715
RECORD_TITLE: Ofurace; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-000t-0900000000-fa1946f819120887c635
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.979 C2H2ClO+ 1 76.9789 1.29
  79.0544 C6H7+ 1 79.0542 1.88
  91.0543 C7H7+ 1 91.0542 0.88
  103.0543 C8H7+ 1 103.0542 1.1
  105.0699 C8H9+ 1 105.0699 -0.12
  106.0652 C7H8N+ 1 106.0651 0.72
  117.0576 C8H7N+ 1 117.0573 2.76
  117.068 C3H14ClO2+ 1 117.0677 2.83
  119.0854 C9H11+ 1 119.0855 -0.78
  120.0811 C8H10N+ 1 120.0808 2.77
  121.0888 C8H11N+ 1 121.0886 1.58
  130.0652 C9H8N+ 1 130.0651 0.84
  131.0732 C9H9N+ 1 131.073 1.9
  132.0808 C9H10N+ 1 132.0808 0.51
  133.0887 C9H11N+ 1 133.0886 0.52
  143.0856 C11H11+ 1 143.0855 0.54
  144.0808 C10H10N+ 1 144.0808 0.25
  145.0887 C10H11N+ 1 145.0886 0.58
  148.1122 C10H14N+ 1 148.1121 0.93
  160.1121 C11H14N+ 1 160.1121 0.12
  178.1226 C11H16NO+ 1 178.1226 -0.22
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  76.979 5147448.5 199
  79.0544 1664157.9 64
  91.0543 1737453.2 67
  103.0543 970335.9 37
  105.0699 7953283.5 307
  106.0652 3502378.5 135
  117.0576 3734949 144
  117.068 654528.8 25
  119.0854 718699.8 27
  120.0811 2642834.2 102
  121.0888 9113487 352
  130.0652 8183839 316
  131.0732 10659916 412
  132.0808 15239056 590
  133.0887 2436145.5 94
  143.0856 882472.8 34
  144.0808 17507916 677
  145.0887 25801576 999
  148.1122 19180796 742
  160.1121 19570432 757
  178.1226 1480202.4 57
//