ACCESSION: MSBNK-Athens_Univ-AU160006
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; CE: Ramp 22.1-33.2 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1600

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$EXACT_MASS: 326.1298243
CH$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 C06924
CH$LINK: PUBCHEM CID:135398737
CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10442628
CH$LINK: COMPTOX DTXSID5022855

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.1-33.2 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.951 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 327.1379
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00fr-1093000000-d93686e3613534475307
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0647 C3H8N+ 1 58.0651 -7.65
  84.0805 C5H10N+ 1 84.0808 -3.2
  85.0757 C4H9N2+ 1 85.076 -4
  85.0833 C4[13]CH10N+ 1 85.0847 -16.56
  99.0918 C5H11N2+ 2 99.0917 0.87
  192.0676 C13H8N2+ 2 192.0682 -2.9
  193.0709 C12[13]CH8N2+ 1 193.0721 -6.22
  227.0368 C13H8ClN2+ 2 227.0371 -1
  228.04 C12[13]CH8ClN2+ 1 228.041 -3.99
  229.034 C13H8[37]ClN2+ 1 229.0347 -2.95
  229.0497 C14H5N4+ 2 229.0509 -5.04
  253.0518 C15H10ClN2+ 2 253.0527 -3.6
  255.0538 C14H10ClN3+ 1 255.0558 -7.7
  270.0796 C15H13ClN3+ 1 270.0793 1.2
  271.0825 C14[13]CH13ClN3+ 1 271.0832 -2.54
  272.0765 C15H13[37]ClN3+ 1 272.0769 -1.13
  296.0951 C17H15ClN3+ 1 296.0949 0.81
  297.0979 C16[13]CH15ClN3+ 1 297.0988 -3.14
  298.092 C17H15[37]ClN3+ 1 298.0925 -1.83
  327.1376 C18H20ClN4+ 1 327.1371 1.65
  328.1405 C17[13]CH20ClN4+ 1 328.141 -1.47
  329.1352 C18H20[37]ClN4+ 1 329.1347 1.42
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0647 11728 9
  84.0805 347636 283
  85.0757 19104 15
  85.0833 20644 16
  99.0918 7148 5
  192.0676 117976 96
  193.0709 11408 9
  227.0368 147116 120
  228.04 20140 16
  229.034 35060 28
  229.0497 8208 6
  253.0518 7064 5
  255.0538 6368 5
  270.0796 1223300 999
  271.0825 285460 233
  272.0765 495816 404
  296.0951 173248 141
  297.0979 31844 26
  298.092 48796 39
  327.1376 610296 498
  328.1405 135308 110
  329.1352 203184 165
//