ACCESSION: MSBNK-Eawag-EQ359303
RECORD_TITLE: Clobazam; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3593

CH$NAME: Clobazam
CH$NAME: 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃ClN₂O₂
CH$EXACT_MASS: 300.06656
CH$SMILES: CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
CH$LINK: CAS 22316-47-8
CH$LINK: CHEBI 31413
CH$LINK: PUBCHEM CID:2789
CH$LINK: INCHIKEY CXOXHMZGEKVPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2687
CH$LINK: COMPTOX DTXSID2046759

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 35000
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 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 301.073
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
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 1.9.6

PK$SPLASH: splash10-0a4i-0090000000-d450ded1f22039f00b63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 -0.81
  77.0384 C6H5+ 1 77.0386 -1.77
  105.0334 C7H5O+ 1 105.0335 -0.87
  153.0212 C7H6ClN2+ 2 153.0214 -1.39
  181.0162 C8H6ClN2O+ 2 181.0163 -0.7
  182.0841 C12H10N2+ 1 182.0838 1.54
  216.0449 C15H6NO+ 2 216.0444 2.5
  217.0525 C12H10ClN2+ 2 217.0527 -0.7
  218.0605 C12H11ClN2+ 2 218.0605 -0.31
  223.0868 C14H11N2O+ 1 223.0866 0.94
  224.0943 C14H12N2O+ 1 224.0944 -0.38
  228.0216 C13H7ClNO+ 2 228.0211 2.16
  233.0839 C13H14ClN2+ 2 233.084 -0.65
  244.0396 C13H9ClN2O+ 2 244.0398 -0.7
  259.063 C14H12ClN2O+ 1 259.0633 -0.92
  301.0737 C16H14ClN2O2+ 1 301.0738 -0.57
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  68.9971 720063.9 1
  77.0384 631142.6 1
  105.0334 5732282 10
  153.0212 2086755.2 3
  181.0162 4816146 8
  182.0841 673398.1 1
  216.0449 2262540 4
  217.0525 1929812.6 3
  218.0605 2442957.2 4
  223.0868 1306064.6 2
  224.0943 44799704 82
  228.0216 757715.3 1
  233.0839 3008306.8 5
  244.0396 4749742 8
  259.063 540314368 999
  301.0737 5048969 9
//