ACCESSION: MSBNK-Eawag-EQ01128717
RECORD_TITLE: Ofurace; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-05ru-4900000000-39f00e4c637c56ad7594
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.94
  53.0384 C4H5+ 1 53.0386 -2.72
  65.0386 C5H5+ 1 65.0386 0.32
  77.0386 C6H5+ 1 77.0386 -0.1
  78.0464 C6H6+ 1 78.0464 0.51
  79.0542 C6H7+ 1 79.0542 -0.82
  90.0466 C7H6+ 1 90.0464 2.03
  91.0543 C7H7+ 1 91.0542 1.14
  95.0492 C6H7O+ 2 95.0491 1.01
  103.0541 C8H7+ 1 103.0542 -1.27
  105.0698 C8H9+ 1 105.0699 -1.07
  106.0652 C7H8N+ 1 106.0651 0.79
  115.0543 C9H7+ 1 115.0542 0.8
  117.0573 C8H7N+ 1 117.0573 0.09
  118.0653 C8H8N+ 1 118.0651 1.34
  120.0806 C8H10N+ 1 120.0808 -1.55
  121.0886 C8H11N+ 1 121.0886 0.32
  128.0623 C10H8+ 1 128.0621 1.64
  130.0651 C9H8N+ 1 130.0651 0.14
  131.0729 C9H9N+ 1 131.073 -0.31
  132.0809 C9H10N+ 1 132.0808 1.09
  144.0808 C10H10N+ 1 144.0808 0.46
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0229 1880426.2 114
  53.0384 2267214 137
  65.0386 1407130.2 85
  77.0386 10783548 653
  78.0464 569292.2 34
  79.0542 10678246 647
  90.0466 1534069.4 93
  91.0543 5757364.5 349
  95.0492 3337667.2 202
  103.0541 8108674 491
  105.0698 6491244 393
  106.0652 7562618 458
  115.0543 1526207.1 92
  117.0573 12485141 756
  118.0653 1863302.5 112
  120.0806 4675938 283
  121.0886 721498.3 43
  128.0623 1256759.4 76
  130.0651 16477233 999
  131.0729 1823788 110
  132.0809 4044461.2 245
  144.0808 14338890 869
//