ACCESSION: MSBNK-Athens_Univ-AU156308
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1563

CH$NAME: Norclozapine
CH$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$LINK: INCHIKEY JNNOSTQEZICQQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2718
CH$LINK: PUBCHEM CID:135409468

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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.482 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 411.2214
MS$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: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-03di-0019000000-d5b80c0617c451cf243a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  227.0371 C13H8ClN2+ 2 227.0371 0.13
  244.0637 C13H11ClN3+ 1 244.0636 0.32
  246.0603 C13H11[37]ClN3+ 1 246.0612 -3.75
  253.0528 C15H10ClN2+ 2 253.0527 0.47
  270.0798 C15H13ClN3+ 1 270.0793 2.05
  271.0825 C14[13]CH13ClN3+ 1 271.0832 -2.55
  272.0767 C15H13[37]ClN3+ 1 272.0768 -0.61
  296.095 C17H15ClN3+ 1 296.0949 0.43
  313.1222 C17H18ClN4+ 1 313.1215 2.49
  314.1252 C16[13]CH18ClN4+ 1 314.1254 -0.64
  315.1195 C17H18[37]ClN4+ 1 315.119 1.41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  227.0371 23900 10
  244.0637 42444 18
  246.0603 12580 5
  253.0528 44512 19
  270.0798 204592 90
  271.0825 27096 12
  272.0767 49248 21
  296.095 27868 12
  313.1222 2250452 999
  314.1252 320548 142
  315.1195 526320 233
//