ACCESSION: MSBNK-Eawag-EA284105
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0290000000-474b25ea27690471db0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.79
  82.0654 C5H8N+ 1 82.0651 3.34
  84.0808 C5H10N+ 1 84.0808 0.29
  85.0763 C4H9N2+ 1 85.076 3
  191.0608 C13H7N2+ 1 191.0604 2.07
  192.0682 C13H8N2+ 1 192.0682 0.05
  200.0269 C12H7ClN+ 1 200.0262 3.88
  206.0831 C14H10N2+ 1 206.0838 -3.49
  226.0297 C13H7ClN2+ 1 226.0292 2.27
  227.037 C13H8ClN2+ 1 227.0371 -0.27
  229.0528 C13H10ClN2+ 1 229.0527 0.47
  234.1027 C15H12N3+ 1 234.1026 0.75
  235.1098 C15H13N3+ 1 235.1104 -2.67
  241.0535 C14H10ClN2+ 1 241.0527 3.14
  243.0667 C15H7N4+ 1 243.0665 0.85
  253.0531 C15H10ClN2+ 1 253.0527 1.37
  255.0545 C14H10ClN3+ 1 255.0558 -4.89
  270.0792 C15H13ClN3+ 1 270.0793 -0.08
  280.0629 C16H11ClN3+ 1 280.0636 -2.54
  281.0706 C16H12ClN3+ 1 281.0714 -2.98
  296.0949 C17H15ClN3+ 1 296.0949 0.13
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  58.0651 53696.3 17
  82.0654 8616.3 2
  84.0808 349015 113
  85.0763 11680.3 3
  191.0608 17852.5 5
  192.0682 1037661.5 337
  200.0269 9497.3 3
  206.0831 19225.9 6
  226.0297 32283.5 10
  227.037 843050.4 274
  229.0528 45806.3 14
  234.1027 19000.6 6
  235.1098 44090.3 14
  241.0535 22754.6 7
  243.0667 11006.5 3
  253.0531 47342.2 15
  255.0545 25659.7 8
  270.0792 3069761.6 999
  280.0629 9193.6 2
  281.0706 16551.3 5
  296.0949 431716.9 140
//