ACCESSION: MSBNK-Eawag-EQ359304
RECORD_TITLE: Clobazam; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0ab9-0190000000-e4211cbc2957a587e3d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.69
  68.9971 C3HO2+ 1 68.9971 -0.81
  77.0382 C6H5+ 1 77.0386 -4.5
  91.0542 C7H7+ 1 91.0542 -0.73
  92.0494 C6H6N+ 1 92.0495 -0.28
  95.0491 C6H7O+ 1 95.0491 -0.54
  105.0334 C7H5O+ 1 105.0335 -0.49
  118.0524 C7H6N2+ 1 118.0525 -1.35
  140.0261 C7H7ClN+ 2 140.0262 -0.6
  141.0339 C7H8ClN+ 2 141.034 -0.56
  145.0506 C7H5N4+ 1 145.0509 -1.74
  146.0474 C8H6N2O+ 1 146.0475 -0.51
  147.0552 C8H7N2O+ 1 147.0553 -0.68
  153.0213 C7H6ClN2+ 2 153.0214 -0.41
  166.0648 C12H8N+ 1 166.0651 -1.84
  167.0728 C12H9N+ 1 167.073 -0.6
  179.0371 C9H8ClN2+ 2 179.0371 0.21
  180.0803 C13H10N+ 1 180.0808 -2.7
  181.0162 C8H6ClN2O+ 2 181.0163 -0.42
  182.024 C8H7ClN2O+ 2 182.0241 -0.61
  182.0838 C12H10N2+ 1 182.0838 -0.11
  183.0318 C8H8ClN2O+ 2 183.032 -0.75
  195.0916 C13H11N2+ 1 195.0917 -0.54
  196.0756 C13H10NO+ 2 196.0757 -0.41
  196.0994 C13H12N2+ 1 196.0995 -0.41
  200.0263 C12H7ClN+ 2 200.0262 0.53
  202.0419 C12H9ClN+ 2 202.0418 0.53
  203.037 C11H8ClN2+ 2 203.0371 -0.01
  207.0919 C14H11N2+ 1 207.0917 1.23
  209.0708 C13H9N2O+ 1 209.0709 -0.67
  214.0417 C13H9ClN+ 2 214.0418 -0.44
  215.0369 C12H8ClN2+ 2 215.0371 -0.57
  216.0449 C15H6NO+ 2 216.0444 2.36
  217.0528 C12H10ClN2+ 2 217.0527 0.31
  218.0606 C12H11ClN2+ 2 218.0605 0.1
  223.0866 C14H11N2O+ 1 223.0866 -0.09
  224.0943 C14H12N2O+ 1 224.0944 -0.51
  228.0212 C13H7ClNO+ 2 228.0211 0.4
  230.0605 C13H11ClN2+ 2 230.0605 -0.16
  231.0685 C13H12ClN2+ 2 231.0684 0.85
  241.0523 C14H10ClN2+ 1 241.0527 -1.67
  244.0398 C13H9ClN2O+ 2 244.0398 -0.13
  257.0477 C14H10ClN2O+ 1 257.0476 0.44
  258.0547 C14H11ClN2O+ 1 258.0554 -2.8
  259.0631 C14H12ClN2O+ 1 259.0633 -0.57
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0385 572057.3 2
  68.9971 1486886 6
  77.0382 1609884.2 6
  91.0542 889136.1 3
  92.0494 280819.8 1
  95.0491 1442729.5 6
  105.0334 39219784 163
  118.0524 595332.8 2
  140.0261 1142812.4 4
  141.0339 857217.4 3
  145.0506 427134.5 1
  146.0474 344327.2 1
  147.0552 497343 2
  153.0213 25185074 105
  166.0648 312841.3 1
  167.0728 1352530.8 5
  179.0371 288296.8 1
  180.0803 541109.1 2
  181.0162 18597712 77
  182.024 3737608.8 15
  182.0838 4174248.2 17
  183.0318 1154821.2 4
  195.0916 2731232.2 11
  196.0756 1182894.1 4
  196.0994 986924.1 4
  200.0263 358276.9 1
  202.0419 770649.1 3
  203.037 871197.2 3
  207.0919 887127.1 3
  209.0708 1347229.6 5
  214.0417 1182397.9 4
  215.0369 1150894.5 4
  216.0449 19633594 81
  217.0528 4770183.5 19
  218.0606 3849863.5 16
  223.0866 10583359 44
  224.0943 165755840 691
  228.0212 988237 4
  230.0605 776586.3 3
  231.0685 1171306.5 4
  241.0523 297311.5 1
  244.0398 15851143 66
  257.0477 377512.3 1
  258.0547 673629.1 2
  259.0631 239581152 999
//