ACCESSION: MSBNK-Eawag-EQ00350507
RECORD_TITLE: Benoxacor; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0089-7900000000-fa914b176babb727ac68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.63
  65.0386 C5H5+ 1 65.0386 0.14
  78.0464 C6H6+ 1 78.0464 -0.1
  79.0542 C6H7+ 1 79.0542 0.25
  80.0495 C5H6N+ 1 80.0495 0.53
  81.0574 C5H7N+ 1 81.0573 1.23
  82.945 CHCl2+ 1 82.945 0.22
  92.0496 C6H6N+ 1 92.0495 0.9
  93.0335 C6H5O+ 2 93.0335 0.41
  95.0491 C6H7O+ 1 95.0491 -0.19
  104.0496 C7H6N+ 1 104.0495 0.72
  106.0651 C7H8N+ 1 106.0651 0
  108.0445 C6H6NO+ 1 108.0444 0.94
  109.0522 C6H7NO+ 1 109.0522 -0.2
  111.044 C6H7O2+ 1 111.0441 -0.69
  115.0543 C9H7+ 1 115.0542 0.36
  117.0574 C8H7N+ 1 117.0573 1.03
  120.0444 C7H6NO+ 1 120.0444 0.3
  134.0601 C8H8NO+ 1 134.06 0.25
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0386 918036.9 76
  65.0386 7028840 589
  78.0464 431077.2 36
  79.0542 2593965.8 217
  80.0495 5667883 475
  81.0574 271228.6 22
  82.945 8355917.5 700
  92.0496 2062929.6 172
  93.0335 1689238.6 141
  95.0491 2149106.5 180
  104.0496 1820194.4 152
  106.0651 5773561.5 483
  108.0445 1174733.6 98
  109.0522 3437016.5 288
  111.044 1904492.1 159
  115.0543 1120692.4 93
  117.0574 1841486.1 154
  120.0444 11917856 999
  134.0601 6255427 524
//
