ACCESSION: MSBNK-UFZ-WANA220613D9F1PH
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 6.810 min

MS$FOCUSED_ION: BASE_PEAK 327.1382
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9721772
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$SPLASH: splash10-00di-1090000000-d076419381c1c4395a1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -4.35
  82.0651 C5H8N+ 1 82.0651 -0.49
  84.0807 C5H10N+ 1 84.0808 -0.55
  85.0761 C4H9N2+ 1 85.076 0.31
  99.0916 C5H11N2+ 1 99.0917 -0.55
  192.0683 C13H8N2+ 1 192.0682 0.4
  226.0292 C13H7ClN2+ 1 226.0292 -0.26
  227.0371 C13H8ClN2+ 1 227.0371 0.29
  229.0526 C13H10ClN2+ 1 229.0527 -0.63
  234.1026 C15H12N3+ 1 234.1026 0.25
  235.111 C15H13N3+ 1 235.1104 2.4
  244.0635 C13H11ClN3+ 1 244.0636 -0.22
  253.0528 C15H10ClN2+ 1 253.0527 0.44
  255.0567 C14H10ClN3+ 1 255.0558 3.7
  268.0636 C15H11ClN3+ 1 268.0636 -0.16
  270.0793 C15H13ClN3+ 1 270.0793 0.2
  284.0947 C16H15ClN3+ 1 284.0949 -0.71
  296.0948 C17H15ClN3+ 1 296.0949 -0.43
  327.1369 C18H20ClN4+ 1 327.1371 -0.61
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0649 57268.3 12
  82.0651 15916.8 3
  84.0807 1054217.1 227
  85.0761 38658.6 8
  99.0916 17576.1 3
  192.0683 189150.8 40
  226.0292 5407.7 1
  227.0371 562024.1 121
  229.0526 39528.2 8
  234.1026 7848.2 1
  235.111 12831.2 2
  244.0635 10795.9 2
  253.0528 32360.1 6
  255.0567 14394.6 3
  268.0636 8884 1
  270.0793 4629075.5 999
  284.0947 6515.7 1
  296.0948 494640.6 106
  327.1369 165507.7 35
//