ACCESSION: MSBNK-Eawag-EA284107
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0006-0930000000-3ccfd048a34fdb4f594f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.61
  84.0808 C5H10N+ 1 84.0808 0.05
  90.0338 C6H4N+ 1 90.0338 -0.06
  98.9993 C5H4Cl+ 1 98.9996 -2.77
  123.9949 C6H3ClN+ 1 123.9949 0.22
  126.0103 C6H5ClN+ 1 126.0105 -1.37
  132.0689 C8H8N2+ 1 132.0682 5
  164.0493 C12H6N+ 1 164.0495 -1.07
  165.0574 C12H7N+ 1 165.0573 0.36
  183.0682 C9H12ClN2+ 1 183.0684 -0.61
  191.0605 C13H7N2+ 1 191.0604 0.76
  192.0683 C13H8N2+ 1 192.0682 0.47
  193.0755 C13H9N2+ 1 193.076 -2.82
  194.0837 C13H10N2+ 1 194.0838 -0.72
  200.0261 C12H7ClN+ 1 200.0262 -0.32
  205.0763 C14H9N2+ 1 205.076 1.34
  206.0832 C14H10N2+ 1 206.0838 -3.3
  207.0917 C14H11N2+ 1 207.0917 0.07
  208.0986 C14H12N2+ 1 208.0995 -4.52
  209.0712 C10H12ClN3+ 1 209.0714 -1.18
  213.0331 C13H8ClN+ 2 213.034 -4.26
  214.0418 C13H9ClN+ 1 214.0418 -0.06
  215.0371 C12H8ClN2+ 1 215.0371 0.22
  217.0758 C15H9N2+ 1 217.076 -0.85
  218.0839 C15H10N2+ 1 218.0838 0.23
  219.0675 C13H7N4+ 2 219.0665 4.46
  220.0869 C14H10N3+ 1 220.0869 -0.11
  226.0292 C13H7ClN2+ 1 226.0292 -0.03
  227.0369 C13H8ClN2+ 1 227.0371 -0.54
  228.045 C13H9ClN2+ 1 228.0449 0.36
  229.0531 C13H10ClN2+ 1 229.0527 1.91
  234.1024 C15H12N3+ 1 234.1026 -0.57
  235.1093 C15H13N3+ 1 235.1104 -4.5
  240.0437 C14H9ClN2+ 2 240.0449 -4.78
  241.0537 C14H10ClN2+ 1 241.0527 4.01
  252.0444 C15H9ClN2+ 1 252.0449 -1.78
  253.0537 C15H10ClN2+ 1 253.0527 4.1
  254.0482 C14H9ClN3+ 1 254.048 1.1
  255.0552 C14H10ClN3+ 1 255.0558 -2.26
  268.0638 C15H11ClN3+ 1 268.0636 0.85
  270.0793 C15H13ClN3+ 1 270.0793 0.11
  296.0953 C17H15ClN3+ 1 296.0949 1.31
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  58.0651 56386.7 18
  84.0808 64453.1 20
  90.0338 54997.7 17
  98.9993 19898 6
  123.9949 79392.5 25
  126.0103 7965.6 2
  132.0689 9461.1 3
  164.0493 69921.9 22
  165.0574 61380.3 19
  183.0682 20641.7 6
  191.0605 107943.6 35
  192.0683 3067721.5 999
  193.0755 11449.5 3
  194.0837 24050.9 7
  200.0261 71276.8 23
  205.0763 19927.6 6
  206.0832 26109.6 8
  207.0917 26783.7 8
  208.0986 19292.8 6
  209.0712 13915.1 4
  213.0331 9199.7 2
  214.0418 11281.9 3
  215.0371 41105.2 13
  217.0758 22217.6 7
  218.0839 55937.8 18
  219.0675 22331 7
  220.0869 45635.1 14
  226.0292 285448.7 92
  227.0369 139188.5 45
  228.045 45980.6 14
  229.0531 13023.5 4
  234.1024 61028.7 19
  235.1093 14620.8 4
  240.0437 22163.8 7
  241.0537 15483.4 5
  252.0444 18041.8 5
  253.0537 46225.6 15
  254.0482 30767.5 10
  255.0552 10201.6 3
  268.0638 23522.5 7
  270.0793 139531.8 45
  296.0953 12456.3 4
//