MassBank Record: AU156303

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Norclozapine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU156303
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; CE: 30 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$EXACT_MASS: 312.11417419999997946433722972869873046875
CH$SMILES: ClC1=CC2=C(C=C1)N=C1C=CC=CC1=C(N2)N1CCNCC1
CH$IUPAC: InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2
CH$LINK: CAS 6104-71-8
CH$LINK: CHEBI 64050
CH$LINK: CHEMSPIDER 2718
CH$LINK: INCHIKEY HESZUPIXRNZIOI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2820

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$FOCUSED_ION: BASE_PEAK 313.1212
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0193000000-32cbea9ade3116ad74fd
PK$ANNOTATION: 192.0677 C13H8N2+ 2 192.0682 -2.67
  193.0704 C12[13]CH8N2+ 1 193.0713 -4.66
  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
  230.0367 C12[13]CH8[37]ClN2+ 1 230.0372 -2.17
  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
  296.0948 C17H15ClN3+ 1 296.0949 -0.39
  311.107 C17H16ClN4+ 1 311.1058 3.92
  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$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  192.0677 53004 285
  193.0704 5840 31
  227.0366 81436 438
  228.0399 10568 57
  229.0338 21864 117
  230.0367 1588 9
  244.0629 27744 149
  245.0659 3804 20
  246.0602 7116 38
  253.0522 21828 117
  254.0550 3508 19
  255.0494 7384 40
  270.079 185936 999
  271.0823 30120 162
  272.0761 49524 266
  273.0787 4736 25
  296.0948 31804 171
  311.107 1728 9
  313.1215 112764 606
  314.1244 18272 98
  315.1188 30308 163
  316.1214 3576 19
//