ACCESSION: MSBNK-UFZ-WANA220605070APH
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Clozapine
CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉ClN₄
CH$EXACT_MASS: 326.129824288
CH$SMILES: CN1CCN(CC1)C1=NC2=C(NC3=CC=CC=C13)C=CC(Cl)=C2
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 D00283
CH$LINK: PUBCHEM CID:135398737
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.897 min

MS$FOCUSED_ION: BASE_PEAK 327.1384
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24695654
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 3.11.2

PK$SPLASH: splash10-00b9-1059000000-3f4b99241ef9314d5030
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0808 C5H10N+ 1 84.0808 -0.18
  229.0525 C13H10ClN2+ 1 229.0527 -1.07
  244.0628 C13H11ClN3+ 1 244.0636 -3.44
  270.0795 C15H13ClN3+ 1 270.0793 0.78
  296.0949 C17H15ClN3+ 1 296.0949 0.16
  327.1372 C18H20ClN4+ 1 327.1371 0.19
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  84.0808 150572.8 114
  229.0525 2579.2 1
  244.0628 3150.6 2
  270.0795 757002.4 574
  296.0949 40683.7 30
  327.1372 1317083.9 999
//