ACCESSION: MSBNK-Eawag-EA284111
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2841

CH$NAME: Clozapine
CH$NAME: 8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉ClN₄
CH$EXACT_MASS: 326.1298
CH$SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
CH$LINK: CAS 5786-21-0
CH$LINK: CHEBI 3766
CH$LINK: KEGG C06924
CH$LINK: PUBCHEM CID:2818
CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10442628
CH$LINK: COMPTOX DTXSID5022855

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$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 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 327.1383
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00di-0190000000-68c8b78f304c38b7b7b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.07
  82.0653 C5H8N+ 1 82.0651 2.49
  84.0809 C5H10N+ 1 84.0808 1
  85.076 C4H9N2+ 1 85.076 0.18
  123.995 C6H3ClN+ 1 123.9949 0.86
  191.0605 C13H7N2+ 1 191.0604 0.66
  192.0683 C13H8N2+ 1 192.0682 0.42
  206.0836 C14H10N2+ 1 206.0838 -1.07
  207.0915 C14H11N2+ 1 207.0917 -0.7
  208.0993 C14H12N2+ 1 208.0995 -1.06
  215.0371 C12H8ClN2+ 1 215.0371 0.41
  218.083 C15H10N2+ 1 218.0838 -3.67
  219.0666 C13H7N4+ 1 219.0665 0.31
  220.0872 C14H10N3+ 1 220.0869 1.16
  226.0295 C13H7ClN2+ 1 226.0292 1.29
  227.0372 C13H8ClN2+ 1 227.0371 0.65
  228.0445 C13H9ClN2+ 1 228.0449 -1.52
  229.0528 C13H10ClN2+ 1 229.0527 0.3
  234.1029 C15H12N3+ 1 234.1026 1.56
  235.1102 C15H13N3+ 1 235.1104 -1.02
  240.045 C14H9ClN2+ 1 240.0449 0.59
  241.0525 C14H10ClN2+ 1 241.0527 -0.72
  243.0678 C14H12ClN2+ 1 243.0684 -2.23
  253.0527 C15H10ClN2+ 1 253.0527 0.03
  254.0482 C14H9ClN3+ 1 254.048 0.9
  254.0611 C15H11ClN2+ 1 254.0605 2.41
  255.0557 C14H10ClN3+ 1 255.0558 -0.1
  256.0641 C14H11ClN3+ 1 256.0636 1.99
  268.0643 C15H11ClN3+ 1 268.0636 2.79
  269.0731 C17H14ClO+ 1 269.0728 1.27
  270.0795 C15H13ClN3+ 1 270.0793 0.88
  281.0715 C16H12ClN3+ 1 281.0714 0.4
  296.095 C17H15ClN3+ 1 296.0949 0.37
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  58.0651 31347.1 16
  82.0653 6247.7 3
  84.0809 201102.9 103
  85.076 8525.8 4
  123.995 6527.3 3
  191.0605 14056.4 7
  192.0683 649567.1 333
  206.0836 11066.5 5
  207.0915 5240 2
  208.0993 6569.2 3
  215.0371 6044.5 3
  218.083 7142.3 3
  219.0666 5991 3
  220.0872 13054.4 6
  226.0295 24165.1 12
  227.0372 524484.3 269
  228.0445 14114.6 7
  229.0528 27590.3 14
  234.1029 17127.2 8
  235.1102 22315.7 11
  240.045 9885.3 5
  241.0525 17388.4 8
  243.0678 8041.5 4
  253.0527 43827 22
  254.0482 6562.6 3
  254.0611 6892.1 3
  255.0557 25583.1 13
  256.0641 5236.1 2
  268.0643 7310.4 3
  269.0731 6241 3
  270.0795 1946564.4 999
  281.0715 4607.1 2
  296.095 279729.1 143
//