ACCESSION: MSBNK-Athens_Univ-AU156309
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-00di-0192000000-c331151a702f61ff8cab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  192.0681 C13H8N2+ 2 192.0682 -0.72
  193.071 C12[13]CH8N2+ 1 193.0721 -5.68
  226.0288 C13H7ClN2+ 2 226.0292 -1.94
  227.0371 C13H8ClN2+ 2 227.0371 0.39
  228.0399 C12[13]CH8ClN2+ 1 228.041 -4.45
  229.0342 C13H8[37]ClN2+ 1 229.0347 -2.06
  244.0636 C13H11ClN3+ 1 244.0636 0.04
  245.0661 C12[13]CH11ClN3+ 1 245.0675 -5.72
  246.0605 C13H11[37]ClN3+ 1 246.0612 -2.87
  253.0528 C15H10ClN2+ 2 253.0527 0.57
  255.0499 C14H10ClN3+ 1 255.0558 -23.05
  256.0596 C13[13]CH10ClN3+ 1 256.0597 -0.24
  270.0795 C15H13ClN3+ 1 270.0793 1
  271.0823 C14[13]CH13ClN3+ 1 271.0832 -2.97
  272.0767 C15H13[37]ClN3+ 1 272.0768 -0.7
  273.08 C13[13]CH13ClN4+ 1 273.0862 -22.84
  296.0951 C17H15ClN3+ 1 296.0949 0.79
  297.098 C16[13]CH15ClN3+ 1 297.0988 -2.85
  298.0921 C17H15[37]ClN3+ 1 298.0925 -1.35
  311.1053 C17H16ClN4+ 1 311.1058 -1.49
  313.1219 C17H18ClN4+ 1 313.1215 1.55
  314.1247 C16[13]CH18ClN4+ 1 314.1254 -2.24
  315.119 C17H18[37]ClN4+ 1 315.119 -0.23
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  192.0681 197244 244
  193.071 22012 27
  226.0288 5276 6
  227.0371 301136 373
  228.0399 32260 40
  229.0342 64768 80
  244.0636 92464 114
  245.0661 13968 17
  246.0605 26200 32
  253.0528 78504 97
  255.0499 22700 28
  256.0596 4252 5
  270.0795 805668 999
  271.0823 103364 128
  272.0767 189056 234
  273.08 15336 19
  296.0951 115920 143
  297.098 18108 22
  298.0921 29400 36
  311.1053 5548 6
  313.1219 415116 514
  314.1247 65092 80
  315.119 109716 136
//