ACCESSION: MSBNK-Eawag-EQ01128718
RECORD_TITLE: Ofurace; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0fbc-9700000000-06c05a5873dc92750af9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.12
  53.0386 C4H5+ 1 53.0386 -0.13
  65.0386 C5H5+ 1 65.0386 0.79
  77.0386 C6H5+ 1 77.0386 -0.3
  78.0465 C6H6+ 1 78.0464 0.9
  79.0542 C6H7+ 1 79.0542 0.05
  90.0463 C7H6+ 1 90.0464 -1.02
  91.0542 C7H7+ 1 91.0542 -0.79
  95.049 C6H7O+ 1 95.0491 -1.96
  103.0541 C8H7+ 1 103.0542 -0.9
  106.0656 C7H8N+ 1 106.0651 4.67
  115.0543 C9H7+ 1 115.0542 0.34
  117.0573 C8H7N+ 1 117.0573 -0.43
  117.068 C3H14ClO2+ 1 117.0677 2.9
  120.081 C8H10N+ 1 120.0808 1.56
  128.0619 C10H8+ 1 128.0621 -1.34
  130.0652 C9H8N+ 1 130.0651 0.49
  132.0807 C9H10N+ 1 132.0808 -0.3
  144.081 C10H10N+ 1 144.0808 1.74
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0229 4802229.5 385
  53.0386 4081108 327
  65.0386 2869687.8 230
  77.0386 12430606 999
  78.0465 1485499 119
  79.0542 6562294 527
  90.0463 2388811.8 191
  91.0542 5455109.5 438
  95.049 3694487 296
  103.0541 6277745 504
  106.0656 3724459.8 299
  115.0543 2207013.5 177
  117.0573 9025173 725
  117.068 549046.1 44
  120.081 1475500.9 118
  128.0619 797201.9 64
  130.0652 7539989 605
  132.0807 562355.9 45
  144.081 4862572 390
//