ACCESSION: MSBNK-Eawag-EQ00350504
RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-007k-0900000000-e04e59756c8dba649e95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 1.09
  82.945 CHCl2+ 1 82.945 0.5
  108.0444 C6H6NO+ 1 108.0444 -0.26
  120.0444 C7H6NO+ 1 120.0444 -0.21
  132.0445 C8H6NO+ 1 132.0444 0.67
  132.0807 C9H10N+ 1 132.0808 -0.32
  134.06 C8H8NO+ 1 134.06 -0.21
  148.0754 C9H10NO+ 1 148.0757 -1.91
  149.0835 C9H11NO+ 1 149.0835 0.16
  150.0913 C9H12NO+ 1 150.0913 -0.33
  160.0758 C10H10NO+ 1 160.0757 0.5
  166.0054 C8H5ClNO+ 2 166.0054 -0.04
  167.0133 C8H6ClNO+ 2 167.0132 0.61
  188.0701 C11H10NO2+ 1 188.0706 -2.43
  196.0521 C10H11ClNO+ 1 196.0524 -1.13
  213.9821 C9H6Cl2NO+ 1 213.9821 0.13
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.0492 866489.6 39
  82.945 2648216.5 120
  108.0444 1491553.6 67
  120.0444 12557012 570
  132.0445 556230.8 25
  132.0807 1272242.1 57
  134.06 12558532 570
  148.0754 563512.4 25
  149.0835 21984494 999
  150.0913 4089313.2 185
  160.0758 3267480 148
  166.0054 2454327.2 111
  167.0133 552952.6 25
  188.0701 1742578.9 79
  196.0521 796632.5 36
  213.9821 543498.1 24
//
