ACCESSION: MSBNK-Eawag-EQ01128714
RECORD_TITLE: Ofurace; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01ot-0900000000-80f488707259fdb0d748
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9789 C2H2ClO+ 1 76.9789 0.4
  105.07 C8H9+ 1 105.0699 0.97
  106.0652 C7H8N+ 1 106.0651 0.72
  117.0577 C8H7N+ 1 117.0573 3.41
  118.0655 C8H8N+ 1 118.0651 3.54
  119.0855 C9H11+ 1 119.0855 -0.08
  120.0808 C8H10N+ 1 120.0808 0.55
  121.0887 C8H11N+ 1 121.0886 0.57
  128.0621 C10H8+ 1 128.0621 0.56
  130.0651 C9H8N+ 1 130.0651 -0.33
  131.0731 C9H9N+ 1 131.073 0.97
  132.0807 C9H10N+ 1 132.0808 -0.41
  134.0966 C9H12N+ 1 134.0964 0.99
  143.0858 C11H11+ 1 143.0855 1.82
  144.0808 C10H10N+ 1 144.0808 0.46
  145.0887 C10H11N+ 1 145.0886 0.58
  148.1121 C10H14N+ 1 148.1121 0.21
  158.0965 C11H12N+ 1 158.0964 0.58
  160.1121 C11H14N+ 1 160.1121 0.21
  178.1225 C11H16NO+ 1 178.1226 -0.99
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  76.9789 6591729 145
  105.07 3493529.2 77
  106.0652 831536.5 18
  117.0577 1380149 30
  118.0655 744057.2 16
  119.0855 975102.8 21
  120.0808 548586.4 12
  121.0887 11044075 243
  128.0621 577123.5 12
  130.0651 2682201.2 59
  131.0731 6710872 147
  132.0807 14469618 318
  134.0966 3577214.2 78
  143.0858 991449.6 21
  144.0808 10668658 235
  145.0887 23353622 514
  148.1121 33297492 734
  158.0965 1103325.1 24
  160.1121 45316588 999
  178.1225 9285928 204
//