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MassBank Record: EA284114

Clozapine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EA284114
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00di-0090000000-da747a0572aa2c21683f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  229.0528 C13H10ClN2+ 1 229.0527 0.25
  244.0635 C13H11ClN3+ 1 244.0636 -0.46
  253.053 C15H10ClN2+ 1 253.0527 1.1
  268.0633 C15H11ClN3+ 1 268.0636 -1.05
  270.0794 C15H13ClN3+ 1 270.0793 0.7
  296.0949 C17H15ClN3+ 1 296.0949 -0.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  229.0528 7337.6 1
  244.0635 28761.6 7
  253.053 3885.6 1
  268.0633 6926.8 1
  270.0794 3866205.1 999
  296.0949 114456.6 29
//

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