ACCESSION: MSBNK-Eawag-EQ00350502
RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-03dj-0690000000-9ea7caf461374c8b071c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.27
  120.0443 C7H6NO+ 1 120.0444 -0.78
  149.0834 C9H11NO+ 1 149.0835 -0.55
  150.0913 C9H12NO+ 1 150.0913 -0.53
  188.0704 C11H10NO2+ 1 188.0706 -1.13
  196.0519 C10H11ClNO+ 1 196.0524 -2.14
  213.9819 C9H6Cl2NO+ 1 213.9821 -0.73
  224.0475 C11H11ClNO2+ 1 224.0473 0.76
  242.0134 C11H10Cl2NO+ 1 242.0134 -0.04
  260.0239 C11H12Cl2NO2+ 1 260.024 -0.3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0491 982150.8 17
  120.0443 3940161.8 69
  149.0834 32378738 575
  150.0913 3264588 57
  188.0704 1918983 34
  196.0519 2065895.9 36
  213.9819 930925.6 16
  224.0475 1981528.5 35
  242.0134 1528845.8 27
  260.0239 56235928 999
//
