ACCESSION: MSBNK-Athens_Univ-AU156311
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 411.2221
MS$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$SPLASH: splash10-0006-0910000000-a6e9742cd1a7f319963d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9949 C6H3ClN+ 1 123.9949 0.06
  164.0495 C12H6N+ 1 164.0495 0.13
  165.0568 C12H7N+ 1 165.0573 -2.84
  191.0606 C13H7N2+ 2 191.0604 1.14
  192.0688 C13H8N2+ 2 192.0682 2.88
  193.072 C13H9N2+ 1 193.076 -21.06
  194.0798 C12[13]CH9N2+ 1 194.0799 -0.53
  200.0261 C12H7ClN+ 2 200.0262 -0.23
  209.0714 C10H12ClN3+ 1 209.0714 -0.23
  218.0842 C15H10N2+ 2 218.0838 1.67
  226.0297 C13H7ClN2+ 2 226.0292 2.21
  227.0371 C13H8ClN2+ 2 227.0371 0.35
  228.0272 C13H7[37]ClN2+ 1 228.0268 1.72
  228.0413 C12[13]CH8ClN2+ 1 228.041 1.6
  229.0344 C13H8[37]ClN2+ 1 229.0347 -1.27
  253.0527 C15H10ClN2+ 2 253.0527 0.08
  270.08 C15H13ClN3+ 1 270.0793 2.8
  271.0825 C14[13]CH13ClN3+ 1 271.0832 -2.52
  272.077 C15H13[37]ClN3+ 1 272.0768 0.64
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  123.9949 12240 6
  164.0495 38452 18
  165.0568 25552 12
  191.0606 46192 22
  192.0688 2029700 999
  193.072 201804 99
  194.0798 10960 5
  200.0261 21048 10
  209.0714 14296 7
  218.0842 11132 5
  226.0297 70376 34
  227.0371 92148 45
  228.0272 18268 8
  228.0413 16820 8
  229.0344 24572 12
  253.0527 11624 5
  270.08 65572 32
  271.0825 11152 5
  272.077 19072 9
//