ACCESSION: MSBNK-Athens_Univ-AU156305
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1563

CH$NAME: Norclozapine
CH$NAME: 3-chloro-6-piperazin-1-yl-5H-benzo[b][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₇ClN₄
CH$EXACT_MASS: 312.1141742
CH$SMILES: C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
CH$IUPAC: InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
CH$LINK: CAS 6104-71-8
CH$LINK: CHEBI 64050
CH$LINK: PUBCHEM CID:135409468
CH$LINK: INCHIKEY JNNOSTQEZICQQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2718

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.4 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$FOCUSED_ION: BASE_PEAK 313.1216
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0006-0910000000-972a59138eb93e1b8504
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  192.0676 C13H8N2+ 2 192.0682 -3.35
  193.0705 C12[13]CH8N2+ 1 193.0713 -4.14
  218.0831 C15H10N2+ 2 218.0838 -3.54
  219.0664 C13H7N4+ 2 219.0665 -0.49
  220.0854 C14H10N3+ 2 220.0869 -6.75
  226.0287 C13H7ClN2+ 2 226.0292 -2.32
  227.0366 C13H8ClN2+ 1 227.0371 -2.2
  228.0399 C12[13]CH8ClN2+ 1 228.0401 -0.88
  229.0338 C13H8[37]ClN2+ 1 229.0344 -2.62
  253.0518 C15H10ClN2+ 1 253.0527 -3.56
  254.0563 C14[13]CH10ClN2+ 1 254.0566 -1.35
  255.0518 C15H10[37]ClN2+ 1 255.0501 6.67
  270.079 C15H13ClN3+ 1 270.0793 -0.75
  271.0823 C14[13]CH13ClN3+ 1 271.0822 0.37
  272.0761 C15H13[37]ClN3+ 1 272.0767 -2.21
  273.0787 C14[13]CH13[37]ClN3+ 1 273.0794 -2.56
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  192.0676 660776 999
  193.0705 65396 99
  218.0831 4228 6
  219.0664 3456 5
  220.0854 3704 6
  226.0287 26184 40
  227.0366 32720 49
  228.0399 7076 11
  229.0338 8196 12
  253.0518 4916 7
  254.0563 2224 3
  255.0518 3000 5
  270.079 22568 34
  271.0823 4188 6
  272.0761 6072 9
  273.0787 944 1
//