ACCESSION: MSBNK-Eawag-EQ00350505
RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0089-0900000000-6292fb069ce2a41e4c7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 1.34
  82.945 CHCl2+ 1 82.945 -0.24
  92.0495 C6H6N+ 1 92.0495 0.65
  106.0651 C7H8N+ 1 106.0651 0.22
  108.0445 C6H6NO+ 1 108.0444 0.8
  109.0523 C6H7NO+ 1 109.0522 1.2
  110.0602 C6H8NO+ 1 110.06 1.4
  120.0444 C7H6NO+ 1 120.0444 0.17
  132.0446 C8H6NO+ 1 132.0444 1.37
  132.0807 C9H10N+ 1 132.0808 -0.43
  134.0601 C8H8NO+ 1 134.06 0.13
  149.0835 C9H11NO+ 1 149.0835 -0.25
  150.0914 C9H12NO+ 1 150.0913 0.38
  160.0758 C10H10NO+ 1 160.0757 0.88
  166.0055 C8H5ClNO+ 2 166.0054 0.32
  172.0758 C11H10NO+ 1 172.0757 0.79
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.0492 553976.5 30
  82.945 3481365.2 193
  92.0495 736978.8 40
  106.0651 898321.2 49
  108.0445 2265441 125
  109.0523 1391459.4 77
  110.0602 469830 26
  120.0444 14208389 788
  132.0446 809648 44
  132.0807 1482587 82
  134.0601 18002102 999
  149.0835 7019366.5 389
  150.0914 1526806.1 84
  160.0758 1994148.1 110
  166.0055 1904151.6 105
  172.0758 445026.2 24
//
