ACCESSION: MSBNK-Athens_Univ-AU156310
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 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 411.221
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$SPLASH: splash10-0006-0980000000-5755ca9c5be9356cf148
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.9948 C6H3ClN+ 1 123.9949 -0.75
164.0492 C12H6N+ 1 164.0495 -1.76
191.0604 C13H7N2+ 2 191.0604 -0.06
192.0686 C13H8N2+ 2 192.0682 2.33
193.0717 C13H9N2+ 1 193.076 -22.59
194.0769 C12[13]CH9N2+ 1 194.0799 -15.81
200.0259 C12H7ClN+ 2 200.0262 -1.04
209.0709 C10H12ClN3+ 1 209.0714 -2.55
218.0838 C15H10N2+ 2 218.0838 -0.29
219.0666 C13H7N4+ 2 219.0665 0.42
220.089 C13H15ClN+ 2 220.0888 1.02
226.0296 C13H7ClN2+ 2 226.0292 1.75
227.0374 C13H8ClN2+ 2 227.0371 1.67
229.0345 C13H8[37]ClN2+ 1 229.0347 -0.75
234.102 C15H12N3+ 2 234.1026 -2.62
235.1101 C15H13N3+ 2 235.1104 -1.34
244.0636 C13H11ClN3+ 1 244.0636 0.1
246.0609 C13H11[37]ClN3+ 1 246.0612 -1.33
253.0521 C15H10ClN2+ 2 253.0527 -2.31
254.0558 C16H6N4+ 2 254.0587 -11.3
255.0533 C15H10[37]ClN2+ 1 255.0503 11.62
270.08 C15H13ClN3+ 1 270.0793 2.88
271.0826 C14[13]CH13ClN3+ 1 271.0832 -2.1
272.077 C15H13[37]ClN3+ 1 272.0768 0.63
273.0804 C13[13]CH13ClN4+ 1 273.0862 -21.33
296.0959 C17H15ClN3+ 1 296.0949 3.33
297.0985 C16[13]CH15ClN3+ 1 297.0988 -0.94
298.0929 C17H15[37]ClN3+ 1 298.0925 1.48
313.1217 C17H18ClN4+ 1 313.1215 0.83
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
123.9948 3744 5
164.0492 6116 8
191.0604 13828 18
192.0686 742280 999
193.0717 83052 111
194.0769 3956 5
200.0259 7928 10
209.0709 7232 9
218.0838 5348 7
219.0666 3948 5
220.089 4812 6
226.0296 19392 26
227.0374 217016 292
229.0345 49632 66
234.102 5372 7
235.1101 5028 6
244.0636 15892 21
246.0609 5384 7
253.0521 16404 22
254.0558 5612 7
255.0533 8048 10
270.08 236244 317
271.0826 33228 44
272.077 64132 86
273.0804 5352 7
296.0959 38768 52
297.0985 7412 9
298.0929 12752 17
313.1217 9908 13
//
