ACCESSION: MSBNK-Eawag-EQ00350501
RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3505
CH$NAME: Benoxacor
CH$NAME: 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H11Cl2NO2
CH$EXACT_MASS: 259.016684
CH$SMILES: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl
CH$IUPAC: InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3
CH$LINK: CAS 98730-04-2
CH$LINK: CHEBI 3016
CH$LINK: KEGG C10964
CH$LINK: PUBCHEM CID:62306
CH$LINK: INCHIKEY PFJJMJDEVDLPNE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56101
AC$INSTRUMENT: Exploris 240 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 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-286
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 8.025 min
MS$FOCUSED_ION: BASE_PEAK 260.0237
MS$FOCUSED_ION: PRECURSOR_M/Z 260.024
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 3.15.1.1
PK$SPLASH: splash10-03di-0090000000-cfa56ef036223f92f018
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0833 C9H11NO+ 1 149.0835 -1.27
  260.0239 C11H12Cl2NO2+ 1 260.024 -0.19
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  149.0833 1992581 20
  260.0239 96801312 999
//
