ACCESSION: MSBNK-Athens_Univ-AU156302
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.3 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$FOCUSED_ION: BASE_PEAK 313.1214
MS$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$SPLASH: splash10-03di-0019000000-908e5d18f261a83d9cb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  244.0629 C13H11ClN3+ 1 244.0636 -2.74
  245.0659 C12[13]CH11ClN3+ 1 245.0665 -2.45
  246.0602 C13H11[37]ClN3+ 1 246.0609 -2.84
  253.0522 C15H10ClN2+ 2 253.0527 -1.91
  254.0550 C14[13]CH10ClN2+ 1 254.0558 -3.15
  255.0494 C15H10[37]ClN2+ 1 255.0501 -2.74
  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
  313.1215 C17H18ClN4+ 1 313.1215 0
  314.1244 C16[13]CH18ClN4+ 1 314.1244 0
  315.1188 C17H18[37]ClN4+ 1 315.119 -0.63
  316.1214 C16[13]CH18[37]ClN4+ 1 316.1216 -0.61
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  244.0629 14940 20
  245.0659 1908 3
  246.0602 4336 6
  253.0522 13756 18
  254.0550 2012 3
  255.0494 4420 6
  270.079 58516 78
  271.0823 9420 13
  272.0761 15784 21
  273.0787 2260 3
  313.1215 747252 999
  314.1244 101352 135
  315.1188 161656 216
  316.1214 14508 19
//