ACCESSION: MSBNK-Eawag-EA284112
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-0980000000-a9dd724f32c02059c510
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.44
  82.0651 C5H8N+ 1 82.0651 0.17
  84.0808 C5H10N+ 1 84.0808 0.41
  85.0761 C4H9N2+ 1 85.076 0.77
  90.0339 C6H4N+ 1 90.0338 0.49
  98.9994 C5H4Cl+ 1 98.9996 -2.26
  117.0569 C8H7N+ 1 117.0573 -3.42
  123.9949 C6H3ClN+ 1 123.9949 0.38
  132.0684 C8H8N2+ 1 132.0682 1.44
  164.0495 C12H6N+ 1 164.0495 -0.03
  191.0603 C13H7N2+ 1 191.0604 -0.55
  192.0683 C13H8N2+ 1 192.0682 0.31
  193.0757 C13H9N2+ 1 193.076 -1.73
  194.0841 C13H10N2+ 1 194.0838 1.29
  200.026 C12H7ClN+ 1 200.0262 -0.97
  205.0756 C14H9N2+ 1 205.076 -1.83
  206.0838 C14H10N2+ 1 206.0838 -0.24
  207.0915 C14H11N2+ 1 207.0917 -0.8
  208.0993 C14H12N2+ 1 208.0995 -1.06
  209.071 C10H12ClN3+ 1 209.0714 -2.14
  213.0332 C13H8ClN+ 2 213.034 -3.79
  214.0418 C13H9ClN+ 1 214.0418 0.03
  215.037 C12H8ClN2+ 1 215.0371 -0.01
  218.0836 C15H10N2+ 1 218.0838 -1.33
  219.0665 C13H7N4+ 1 219.0665 -0.15
  220.0868 C14H10N3+ 1 220.0869 -0.52
  226.0292 C13H7ClN2+ 1 226.0292 -0.25
  227.037 C13H8ClN2+ 1 227.0371 -0.19
  228.0446 C13H9ClN2+ 1 228.0449 -1.22
  229.0528 C13H10ClN2+ 1 229.0527 0.43
  233.0956 C15H11N3+ 2 233.0947 3.65
  234.1024 C15H12N3+ 1 234.1026 -0.74
  235.1103 C15H13N3+ 1 235.1104 -0.59
  239.0372 C14H8ClN2+ 1 239.0371 0.45
  240.0448 C14H9ClN2+ 1 240.0449 -0.41
  241.0524 C14H10ClN2+ 1 241.0527 -1.05
  243.0693 C14H12ClN2+ 1 243.0684 3.77
  246.1027 C16H12N3+ 1 246.1026 0.35
  252.044 C15H9ClN2+ 2 252.0449 -3.4
  253.0525 C15H10ClN2+ 1 253.0527 -0.64
  254.0478 C14H9ClN3+ 1 254.048 -0.44
  254.0611 C15H11ClN2+ 1 254.0605 2.41
  255.0559 C14H10ClN3+ 1 255.0558 0.64
  256.0634 C14H11ClN3+ 1 256.0636 -0.86
  268.0632 C15H11ClN3+ 1 268.0636 -1.35
  269.0732 C17H14ClO+ 1 269.0728 1.64
  270.0791 C15H13ClN3+ 1 270.0793 -0.52
  280.0638 C16H11ClN3+ 1 280.0636 0.71
  281.0715 C16H12ClN3+ 1 281.0714 0.26
  294.0789 C17H13ClN3+ 1 294.0793 -1.09
  296.0948 C17H15ClN3+ 1 296.0949 -0.41
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  58.0651 34620.4 21
  82.0651 5959.6 3
  84.0808 91765.1 57
  85.0761 9648.8 6
  90.0339 15421.5 9
  98.9994 4918.4 3
  117.0569 2993.1 1
  123.9949 25272.1 15
  132.0684 9627.2 6
  164.0495 10140.7 6
  191.0603 26784.6 16
  192.0683 1590618.4 999
  193.0757 3546.5 2
  194.0841 12601.7 7
  200.026 31134.3 19
  205.0756 7887.3 4
  206.0838 19177.8 12
  207.0915 9905.9 6
  208.0993 12584.3 7
  209.071 12529.6 7
  213.0332 4088.3 2
  214.0418 3807.4 2
  215.037 18707 11
  218.0836 29103.7 18
  219.0665 14879.7 9
  220.0868 28769.3 18
  226.0292 95746.2 60
  227.037 301561.3 189
  228.0446 22108.9 13
  229.0528 16372.7 10
  233.0956 6014 3
  234.1024 41773.8 26
  235.1103 25235.1 15
  239.0372 9562.7 6
  240.0448 14425.4 9
  241.0524 12070.3 7
  243.0693 7568.4 4
  246.1027 10951.1 6
  252.044 4187.4 2
  253.0525 45063.4 28
  254.0478 13690 8
  254.0611 7922.7 4
  255.0559 18946.8 11
  256.0634 4712.2 2
  268.0632 7750.7 4
  269.0732 6092.7 3
  270.0791 556193.9 349
  280.0638 12466.8 7
  281.0715 8357.6 5
  294.0789 8782.9 5
  296.0948 69790.8 43
//