ACCESSION: MSBNK-Athens_Univ-AU160004
RECORD_TITLE: Clozapine; 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 1600
CH$NAME: Clozapine
CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H19ClN4
CH$EXACT_MASS: 326.1298243
CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
CH$LINK: CAS
5786-21-0
CH$LINK: CHEBI
3766
CH$LINK: PUBCHEM
CID:135398737
CH$LINK: INCHIKEY
QZUDBNBUXVUHMW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2716
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 7.4 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$FOCUSED_ION: BASE_PEAK 327.137
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371
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$SPLASH: splash10-00di-0390000000-697606c13337e42ea948
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
191.0594 C13H7N2+ 2 191.0604 -4.98
192.0676 C13H8N2+ 2 192.0682 -3.2
193.0704 C5H12ClN5O+ 1 193.0725 -10.64
200.025 C13H2N3+ 2 200.0243 3.26
206.0826 C14H10N2+ 2 206.0838 -6
218.0824 C15H10N2+ 2 218.0838 -6.81
227.0364 C13H8ClN2+ 2 227.0371 -3.09
228.0392 C12[13]CH8ClN2+ 1 228.0401 -3.95
229.0333 C13H8[37]ClN2+ 1 229.0344 -4.80
241.0517 C15H5N4+ 2 241.0509 3.59
253.0518 C15H10ClN2+ 2 253.0527 3.6
254.0571 C14[13]CH10ClN2+ 1 254.0558 5.12
255.0546 C15H10[37]ClN2+ 1 255.0501 17.64
270.0787 C15H13ClN3+ 1 270.0793 -2.22
271.0818 C14[13]CH13ClN3+ 1 271.0822 -0.74
272.0763 C15H13[37]ClN3+ 1 272.0767 -1.47
273.0759 C14[13]CH13[37]ClN3+ 1 273.0794 -12.82
296.0945 C17H15ClN3+ 1 296.0949 -1.35
298.0919 C17H15[37]ClN3+ 1 298.0924 -1.68
299.0947 C16[13]CH15[37]ClN3+ 1 299.0951 -1.34
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
191.0594 6136 9
192.0676 425604 613
193.0704 42084 61
200.025 4112 6
206.0826 5076 7
218.0824 5352 8
227.0364 160080 231
228.0392 22328 32
229.0333 43248 62
241.0517 3612 5
253.0518 13116 19
254.0571 4556 7
255.0546 9820 14
270.0787 693360 999
271.0818 86512 125
272.0763 160920 232
273.0759 12956 19
296.0945 72668 105
298.0919 20596 30
299.0947 2788 4
//
