ACCESSION: MSBNK-Eawag-EQ00350506
RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0089-1900000000-fe591fcc4e42cdf2196f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0544 C6H7+ 1 79.0542 2.18
  80.0495 C5H6N+ 1 80.0495 -0.05
  82.945 CHCl2+ 1 82.945 -0.15
  93.0336 C6H5O+ 2 93.0335 0.66
  93.0573 C6H7N+ 1 93.0573 -0.14
  105.0699 C8H9+ 1 105.0699 0.33
  106.065 C7H8N+ 1 106.0651 -0.93
  108.0444 C6H6NO+ 1 108.0444 0.16
  117.0574 C8H7N+ 1 117.0573 0.51
  120.0444 C7H6NO+ 1 120.0444 -0.02
  132.0443 C8H6NO+ 1 132.0444 -0.37
  132.0807 C9H10N+ 1 132.0808 -0.43
  134.0601 C8H8NO+ 1 134.06 0.13
  148.076 C9H10NO+ 1 148.0757 1.9
  149.0834 C9H11NO+ 1 149.0835 -0.55
  160.0757 C10H10NO+ 1 160.0757 0.02
  166.0055 C8H5ClNO+ 2 166.0054 0.23
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  79.0544 427580.8 30
  80.0495 1634412.8 114
  82.945 4273299 300
  93.0336 509937.5 35
  93.0573 813952 57
  105.0699 513707.7 36
  106.065 2468149.2 173
  108.0444 1709312 120
  117.0574 1193023 83
  120.0444 13254475 932
  132.0443 1338361 94
  132.0807 1038356.4 73
  134.0601 14203226 999
  148.076 345299.6 24
  149.0834 1502423.2 105
  160.0757 1137283.8 79
  166.0055 1042403.3 73
//
