ACCESSION: MSBNK-Athens_Univ-AU156304
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-0006-0980000000-d6f4d98a97713136136c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
164.0484 C12H6N+ 1 164.0495 -6.46
165.0562 C12H7N+ 1 165.0573 -6.54
191.0596 C13H7N2+ 2 191.0604 -3.96
192.0675 C13H8N2+ 2 192.0682 -3.5
193.0707 C5H12ClN5O+ 1 193.0725 -9.41
194.0763 C11[13]C2H8N2+ 1 194.0755 4.49
218.0832 C15H10N2+ 2 218.0838 -3.13
219.066 C13H7N4+ 2 219.0665 -2.43
220.0863 C14H10N3+ 2 220.0869 -2.96
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
230.0375 C12[13]CH8[37C]ClN2+ 1 230.0372 1.3
231.0498 C13H5N5+ 2 231.0539 -17.99
234.1014 C15H12N3+ 2 234.1026 -5.12
235.1091 C15H13N3+ 2 235.1104 -5.52
244.063 C13H11ClN3+ 1 244.0636 -2.44
245.0656 C12[13]CH11ClN3+ 1 245.0665 -3.67
246.0609 C13H11[37]ClN3+ 1 246.0609 -0.16
253.0518 C15H10ClN2+ 1 253.0527 -3.56
254.0563 C14[13]CH10ClN2+ 1 254.0566 -1.35
255.0518 C15H10[37]ClN2+ 1 255.0501 6.67
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
296.0945 C17H15ClN3+ 1 296.0949 -1.3
297.0970 C16[13]CH15ClN3+ 1 297.0979 -3.03
298.0913 C17H15[37]ClN3+ 1 298.0924 -3.69
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
164.0484 3144 8
165.0562 2568 7
191.0596 6392 16
192.0675 388480 999
193.0707 40972 105
194.0763 2088 5
218.0832 3136 8
219.066 2828 7
220.0863 2448 6
227.0366 108800 280
228.0399 15456 40
229.0338 28300 73
230.0375 2224 6
231.0498 2164 6
234.1014 3524 9
235.1091 2532 7
244.063 8016 21
245.0656 1596 4
246.0609 2208 6
253.0518 10480 27
254.0563 2740 7
255.0518 4400 11
270.079 129196 332
271.0823 20616 53
272.0761 30084 77
273.0787 3636 9
296.0945 22616 58
297.0970 3840 10
298.0913 6912 18
//
