ACCESSION: MSBNK-Eawag-EQ360703
RECORD_TITLE: Norclozapine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3607
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$EXACT_MASS: 312.11417
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 313.1204
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-1091000000-4aa14ae032b99cd02c81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.53
68.0493 C4H6N+ 1 68.0495 -2.29
70.065 C4H8N+ 1 70.0651 -1.65
71.0602 C3H7N2+ 1 71.0604 -1.75
85.0759 C4H9N2+ 1 85.076 -1.94
87.0916 C4H11N2+ 1 87.0917 -1.2
181.0759 C12H9N2+ 1 181.076 -0.58
186.1023 C11H12N3+ 1 186.1026 -1.63
191.0599 C13H7N2+ 1 191.0604 -2.75
192.0679 C13H8N2+ 1 192.0682 -1.51
200.0258 C12H7ClN+ 1 200.0262 -1.87
209.0708 C10H12ClN3+ 1 209.0714 -3
218.0831 C15H10N2+ 1 218.0838 -3.3
220.0868 C14H10N3+ 1 220.0869 -0.61
226.0289 C13H7ClN2+ 1 226.0292 -1.58
227.0368 C13H8ClN2+ 1 227.0371 -0.98
228.0445 C13H9ClN2+ 1 228.0449 -1.44
229.0524 C13H10ClN2+ 1 229.0527 -1.32
234.1031 C15H12N3+ 1 234.1026 2.16
235.1101 C15H13N3+ 1 235.1104 -1.4
241.0523 C14H10ClN2+ 1 241.0527 -1.67
243.0677 C14H12ClN2+ 2 243.0684 -2.6
244.0634 C13H11ClN3+ 1 244.0636 -0.66
253.0525 C15H10ClN2+ 1 253.0527 -0.96
254.0607 C15H11ClN2+ 1 254.0605 0.52
255.0561 C14H10ClN3+ 1 255.0558 1.15
256.0637 C14H11ClN3+ 1 256.0636 0.35
268.0631 C15H11ClN3+ 1 268.0636 -1.72
268.0763 C16H13ClN2+ 1 268.0762 0.42
269.071 C15H12ClN3+ 1 269.0714 -1.73
270.0789 C15H13ClN3+ 1 270.0793 -1.45
281.0711 C16H12ClN3+ 1 281.0714 -1.23
296.0946 C17H15ClN3+ 1 296.0949 -1.09
311.1053 C17H16ClN4+ 1 311.1058 -1.64
313.121 C17H18ClN4+ 1 313.1215 -1.41
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0494 250194.8 1
68.0493 358038.3 2
70.065 39726148 229
71.0602 2203952.8 12
85.0759 1017047.5 5
87.0916 298560.8 1
181.0759 208490 1
186.1023 211077 1
191.0599 346945.5 2
192.0679 20214208 116
200.0258 188348.9 1
209.0708 299978.9 1
218.0831 592742.5 3
220.0868 268121.3 1
226.0289 596469.5 3
227.0368 53771824 311
228.0445 204846.7 1
229.0524 2635631 15
234.1031 435842.9 2
235.1101 464710.9 2
241.0523 191548.3 1
243.0677 326523.9 1
244.0634 24522684 141
253.0525 29102594 168
254.0607 223395.8 1
255.0561 1026830.3 5
256.0637 621044.9 3
268.0631 687195.6 3
268.0763 204658.4 1
269.071 237190 1
270.0789 172682080 999
281.0711 291095.2 1
296.0946 29869854 172
311.1053 1318366.8 7
313.121 60511012 350
//
