ACCESSION: MSBNK-Eawag-EQ01128716
RECORD_TITLE: Ofurace; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-053u-1900000000-ed348a32c4654411b2e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.15
  65.0388 C5H5+ 1 65.0386 2.78
  76.9788 C2H2ClO+ 1 76.9789 -1.39
  77.0386 C6H5+ 1 77.0386 0.39
  79.0542 C6H7+ 1 79.0542 -0.53
  91.0542 C7H7+ 1 91.0542 -0.54
  95.0489 C6H7O+ 1 95.0491 -2.61
  103.0541 C8H7+ 1 103.0542 -0.9
  105.0699 C8H9+ 1 105.0699 -0.05
  106.0651 C7H8N+ 1 106.0651 -0.29
  107.0729 C7H9N+ 1 107.073 -0.69
  115.0542 C9H7+ 1 115.0542 -0.26
  117.0573 C8H7N+ 1 117.0573 -0.24
  118.0649 C8H8N+ 1 118.0651 -2.21
  120.0807 C8H10N+ 1 120.0808 -0.98
  121.0888 C8H11N+ 1 121.0886 1.83
  128.062 C10H8+ 1 128.0621 -0.03
  130.0651 C9H8N+ 1 130.0651 -0.21
  131.0729 C9H9N+ 1 131.073 -0.31
  132.0806 C9H10N+ 1 132.0808 -1.1
  133.0889 C9H11N+ 1 133.0886 2.47
  144.0808 C10H10N+ 1 144.0808 0.04
  145.0885 C10H11N+ 1 145.0886 -0.89
  148.1117 C10H14N+ 1 148.1121 -2.78
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0386 955061.2 36
  65.0388 541531.8 20
  76.9788 2242424.2 86
  77.0386 4306012.5 166
  79.0542 9036906 348
  91.0542 4786982 184
  95.0489 1125176.5 43
  103.0541 6603968.5 254
  105.0699 15948591 614
  106.0651 10435633 402
  107.0729 1497612 57
  115.0542 742351.6 28
  117.0573 10543282 406
  118.0649 3964534 152
  120.0807 5601921 215
  121.0888 5011430.5 193
  128.062 1358437.2 52
  130.0651 24064776 927
  131.0729 7696693.5 296
  132.0806 10942310 421
  133.0889 2417048.5 93
  144.0808 25913432 999
  145.0885 8684446 334
  148.1117 2453089.8 94
//