ACCESSION: MSBNK-UFZ-WANA2206155BE0PH
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-1190000000-b7e4ac689223883c44a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.76
  82.0651 C5H8N+ 1 82.0651 -0.21
  84.0808 C5H10N+ 1 84.0808 -0.18
  85.0761 C4H9N2+ 1 85.076 0.85
  99.0916 C5H11N2+ 1 99.0917 -0.62
  192.0683 C13H8N2+ 1 192.0682 0.48
  220.0876 C14H10N3+ 1 220.0869 3
  226.0295 C13H7ClN2+ 1 226.0292 1.09
  227.0372 C13H8ClN2+ 1 227.0371 0.56
  229.0527 C13H10ClN2+ 1 229.0527 0.03
  234.1026 C15H12N3+ 1 234.1026 0.19
  235.1105 C15H13N3+ 1 235.1104 0.26
  244.0641 C13H11ClN3+ 1 244.0636 2.03
  253.0529 C15H10ClN2+ 1 253.0527 0.74
  254.0617 C15H11ClN2+ 1 254.0605 4.47
  255.056 C14H10ClN3+ 1 255.0558 0.76
  256.0643 C14H11ClN3+ 1 256.0636 2.62
  268.0643 C15H11ClN3+ 1 268.0636 2.58
  270.0793 C15H13ClN3+ 1 270.0793 0.31
  284.0943 C16H15ClN3+ 1 284.0949 -1.99
  296.0949 C17H15ClN3+ 1 296.0949 -0.12
  327.1368 C18H20ClN4+ 1 327.1371 -0.8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0649 124493.1 25
  82.0651 18862.2 3
  84.0808 1077947.8 216
  85.0761 41615.8 8
  99.0916 16771.1 3
  192.0683 1328278.2 267
  220.0876 21252 4
  226.0295 41956.1 8
  227.0372 1361035.8 273
  229.0527 63591.8 12
  234.1026 37612.7 7
  235.1105 49510 9
  244.0641 9307.1 1
  253.0529 84076 16
  254.0617 13500.6 2
  255.056 52956 10
  256.0643 18198.5 3
  268.0643 10550.6 2
  270.0793 4969154 999
  284.0943 9065.4 1
  296.0949 623955.8 125
  327.1368 19623.5 3
//