ACCESSION: MSBNK-Eawag-EQ00350503
RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0002-0910000000-35183856fc1b45821c56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.46
  82.945 CHCl2+ 1 82.945 0.13
  120.0443 C7H6NO+ 1 120.0444 -0.59
  134.06 C8H8NO+ 1 134.06 -0.67
  149.0835 C9H11NO+ 1 149.0835 -0.35
  150.0913 C9H12NO+ 1 150.0913 -0.53
  160.0758 C10H10NO+ 1 160.0757 0.6
  188.0705 C11H10NO2+ 1 188.0706 -0.32
  196.0522 C10H11ClNO+ 1 196.0524 -1.05
  201.9818 C8H6Cl2NO+ 2 201.9821 -1.55
  206.0365 C11H9ClNO+ 1 206.0367 -1.3
  207.0444 C11H10ClNO+ 1 207.0445 -0.91
  213.9816 C9H6Cl2NO+ 1 213.9821 -2.08
  260.0241 C11H12Cl2NO2+ 1 260.024 0.4
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.0491 1063272.2 29
  82.945 662676.9 18
  120.0443 7331114 203
  134.06 2691007 74
  149.0835 35962368 999
  150.0913 5026240.5 139
  160.0758 1951986.9 54
  188.0705 2738868.8 76
  196.0522 2268336.2 63
  201.9818 1565677.4 43
  206.0365 1203553.5 33
  207.0444 740044.8 20
  213.9816 984734.7 27
  260.0241 5573818.5 154
//
