ACCESSION: MSBNK-Eawag-EQ360705
RECORD_TITLE: Norclozapine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0006-0930000000-ff0e679e01fd59f7b746
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.17
63.0228 C5H3+ 1 63.0229 -2.01
68.0494 C4H6N+ 1 68.0495 -1.26
70.065 C4H8N+ 1 70.0651 -1.37
71.0603 C3H7N2+ 1 71.0604 -1.33
81.0334 C5H5O+ 1 81.0335 -1.25
85.076 C4H9N2+ 1 85.076 -0.88
87.0916 C4H11N2+ 1 87.0917 -1.09
90.0337 C6H4N+ 1 90.0338 -0.84
98.9994 C5H4Cl+ 1 98.9996 -1.66
123.9948 C6H3ClN+ 1 123.9949 -0.75
132.068 C8H8N2+ 1 132.0682 -1.66
164.0493 C12H6N+ 1 164.0495 -1.19
165.057 C12H7N+ 1 165.0573 -1.64
167.073 C12H9N+ 1 167.073 0.3
181.0758 C12H9N2+ 1 181.076 -1.08
183.0676 C9H12ClN2+ 1 183.0684 -3.84
191.0602 C13H7N2+ 1 191.0604 -0.81
192.0679 C13H8N2+ 1 192.0682 -1.4
193.0764 C13H9N2+ 1 193.076 1.79
194.0837 C13H10N2+ 1 194.0838 -0.98
195.0549 C9H10ClN3+ 1 195.0558 -4.65
200.0259 C12H7ClN+ 1 200.0262 -1.22
201.0345 C12H8ClN+ 1 201.034 2.55
205.0759 C14H9N2+ 1 205.076 -0.61
206.0836 C14H10N2+ 1 206.0838 -1.02
207.0916 C14H11N2+ 1 207.0917 -0.26
208.0868 C13H10N3+ 1 208.0869 -0.35
208.0993 C14H12N2+ 1 208.0995 -0.72
209.0708 C10H12ClN3+ 1 209.0714 -2.9
209.0943 C13H11N3+ 1 209.0947 -2.05
213.0336 C13H8ClN+ 1 213.034 -1.82
214.0418 C13H9ClN+ 1 214.0418 -0.25
215.0366 C12H8ClN2+ 1 215.0371 -2.1
217.076 C15H9N2+ 1 217.076 -0.3
218.0836 C15H10N2+ 1 218.0838 -1.1
219.0665 C13H7N4+ 1 219.0665 0.08
219.0917 C15H11N2+ 1 219.0917 0.25
220.0868 C14H10N3+ 1 220.0869 -0.47
226.0291 C13H7ClN2+ 1 226.0292 -0.74
227.0369 C13H8ClN2+ 1 227.0371 -0.85
228.0446 C13H9ClN2+ 1 228.0449 -1.04
229.0526 C13H10ClN2+ 1 229.0527 -0.32
233.0944 C15H11N3+ 1 233.0947 -1.54
234.1024 C15H12N3+ 1 234.1026 -0.79
235.1102 C15H13N3+ 1 235.1104 -0.68
239.0368 C14H8ClN2+ 1 239.0371 -1.14
240.0444 C14H9ClN2+ 1 240.0449 -1.99
241.0402 C13H8ClN3+ 1 241.0401 0.14
241.0525 C14H10ClN2+ 1 241.0527 -0.76
243.0558 C13H10ClN3+ 1 243.0558 -0.07
243.0682 C14H12ClN2+ 1 243.0684 -0.83
244.0636 C13H11ClN3+ 1 244.0636 0.16
246.1025 C16H12N3+ 1 246.1026 -0.26
252.0451 C15H9ClN2+ 1 252.0449 0.96
253.0397 C14H8ClN3+ 1 253.0401 -1.72
253.0525 C15H10ClN2+ 1 253.0527 -0.96
254.0476 C14H9ClN3+ 1 254.048 -1.5
254.0604 C15H11ClN2+ 1 254.0605 -0.62
255.0554 C14H10ClN3+ 1 255.0558 -1.36
255.0683 C15H12ClN2+ 1 255.0684 -0.17
260.1179 C17H14N3+ 1 260.1182 -1.25
266.0474 C15H9ClN3+ 1 266.048 -2
268.0638 C15H11ClN3+ 1 268.0636 0.55
269.0704 C15H12ClN3+ 1 269.0714 -3.89
270.079 C15H13ClN3+ 1 270.0793 -0.97
280.0632 C16H11ClN3+ 1 280.0636 -1.33
281.0704 C16H12ClN3+ 1 281.0714 -3.51
294.0795 C17H13ClN3+ 1 294.0793 0.74
296.0946 C17H15ClN3+ 1 296.0949 -0.88
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
56.0494 1060247.8 4
63.0228 274023.9 1
68.0494 638737.3 2
70.065 16064092 68
71.0603 2424643 10
81.0334 295238.8 1
85.076 465691.4 1
87.0916 308334.2 1
90.0337 4261740.5 18
98.9994 787976.3 3
123.9948 5633227 24
132.068 498919.1 2
164.0493 2718858.8 11
165.057 952547.1 4
167.073 235825.8 1
181.0758 414604.8 1
183.0676 453912.6 1
191.0602 3966125.2 16
192.0679 234013712 999
193.0764 463937.2 1
194.0837 1414200.5 6
195.0549 258391.2 1
200.0259 4508283.5 19
201.0345 363621.5 1
205.0759 685990 2
206.0836 1146264.6 4
207.0916 587745.2 2
208.0868 321301.2 1
208.0993 874089.9 3
209.0708 3170984.5 13
209.0943 450508.7 1
213.0336 271669.5 1
214.0418 254952.2 1
215.0366 917558.8 3
217.076 473166.2 2
218.0836 3867740 16
219.0665 1568026.8 6
219.0917 515181.8 2
220.0868 1859959.1 7
226.0291 12501588 53
227.0369 20481062 87
228.0446 1930886.6 8
229.0526 1527549.2 6
233.0944 425675.6 1
234.1024 2680983.2 11
235.1102 1240846.5 5
239.0368 584937.4 2
240.0444 987546.3 4
241.0402 270896.8 1
241.0525 665746.1 2
243.0558 256858.7 1
243.0682 459202 1
244.0636 932305.8 3
246.1025 730921.4 3
252.0451 326724.3 1
253.0397 1161164.5 4
253.0525 4416490.5 18
254.0476 1094527.2 4
254.0604 616638.5 2
255.0554 1456487 6
255.0683 374076.9 1
260.1179 402105.1 1
266.0474 235258.2 1
268.0638 695581.6 2
269.0704 321914.4 1
270.079 19615486 83
280.0632 1223560.5 5
281.0704 373396.4 1
294.0795 567325 2
296.0946 2421483.2 10
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