ACCESSION: MSBNK-Eawag-EQ360706
RECORD_TITLE: Norclozapine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0006-0910000000-a08d613f677f08e454e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.81
63.0228 C5H3+ 1 63.0229 -1.85
64.0181 C4H2N+ 1 64.0182 -1.8
65.0385 C5H5+ 1 65.0386 -1.79
68.0494 C4H6N+ 1 68.0495 -1.11
70.065 C4H8N+ 1 70.0651 -1.37
71.0603 C3H7N2+ 1 71.0604 -1.47
72.9839 C3H2Cl+ 1 72.984 -1.43
81.0333 C5H5O+ 1 81.0335 -1.74
85.076 C4H9N2+ 1 85.076 -0.88
87.0915 C4H11N2+ 1 87.0917 -1.66
90.0338 C6H4N+ 1 90.0338 -0.73
96.9839 C5H2Cl+ 1 96.984 -0.25
98.9995 C5H4Cl+ 1 98.9996 -0.85
114.0462 C9H6+ 1 114.0464 -1.5
123.9948 C6H3ClN+ 1 123.9949 -0.67
126.0105 C6H5ClN+ 1 126.0105 -0.26
127.018 C6H6ClN+ 1 127.0183 -2.27
132.0678 C8H8N2+ 1 132.0682 -3.25
138.0463 C11H6+ 1 138.0464 -0.52
140.0494 C10H6N+ 1 140.0495 -0.75
164.0493 C12H6N+ 1 164.0495 -1.31
165.0572 C12H7N+ 1 165.0573 -0.79
166.053 C11H6N2+ 1 166.0525 2.59
166.0653 C12H8N+ 1 166.0651 1.17
167.0729 C12H9N+ 1 167.073 -0.36
169.0521 C8H10ClN2+ 1 169.0527 -3.56
173.0153 C11H6Cl+ 1 173.0153 0.44
174.0103 C10H5ClN+ 1 174.0105 -1.28
179.0727 C13H9N+ 1 179.073 -1.29
181.0757 C12H9N2+ 1 181.076 -1.96
183.0678 C9H12ClN2+ 1 183.0684 -3.24
190.065 C14H8N+ 1 190.0651 -0.71
191.0602 C13H7N2+ 1 191.0604 -0.76
192.0679 C13H8N2+ 1 192.0682 -1.4
193.0761 C13H9N2+ 1 193.076 0.44
194.0836 C13H10N2+ 1 194.0838 -1.29
200.0259 C12H7ClN+ 1 200.0262 -1.12
201.0341 C12H8ClN+ 1 201.034 0.41
205.0758 C14H9N2+ 1 205.076 -0.9
206.0835 C14H10N2+ 1 206.0838 -1.6
207.0916 C14H11N2+ 1 207.0917 -0.46
208.0994 C14H12N2+ 1 208.0995 -0.34
209.0708 C10H12ClN3+ 1 209.0714 -2.85
209.0945 C13H11N3+ 1 209.0947 -1.33
213.0336 C13H8ClN+ 1 213.034 -1.64
214.0412 C13H9ClN+ 1 214.0418 -2.68
215.0368 C12H8ClN2+ 1 215.0371 -1.41
217.0762 C15H9N2+ 1 217.076 0.76
218.0836 C15H10N2+ 1 218.0838 -1.05
219.0665 C13H7N4+ 1 219.0665 -0.19
219.0916 C15H11N2+ 1 219.0917 -0.11
220.0868 C14H10N3+ 1 220.0869 -0.47
226.029 C13H7ClN2+ 1 226.0292 -0.87
227.0368 C13H8ClN2+ 1 227.0371 -1.11
228.0446 C13H9ClN2+ 1 228.0449 -1.22
229.0525 C13H10ClN2+ 1 229.0527 -0.8
233.0942 C15H11N3+ 1 233.0947 -2.44
234.1023 C15H12N3+ 1 234.1026 -1
239.0368 C14H8ClN2+ 1 239.0371 -0.97
240.0444 C14H9ClN2+ 1 240.0449 -2.07
241.0397 C13H8ClN3+ 1 241.0401 -1.85
241.0528 C14H10ClN2+ 1 241.0527 0.36
246.1025 C16H12N3+ 1 246.1026 -0.22
252.0444 C15H9ClN2+ 1 252.0449 -1.89
253.0399 C14H8ClN3+ 1 253.0401 -1.09
253.0525 C15H10ClN2+ 1 253.0527 -0.96
254.0477 C14H9ClN3+ 1 254.048 -0.95
255.0555 C14H10ClN3+ 1 255.0558 -1.12
268.0634 C15H11ClN3+ 1 268.0636 -0.68
270.0789 C15H13ClN3+ 1 270.0793 -1.23
280.0634 C16H11ClN3+ 1 280.0636 -0.9
294.0785 C17H13ClN3+ 1 294.0793 -2.69
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
56.0494 977700.1 4
63.0228 1104023.8 4
64.0181 473250.7 2
65.0385 399747.5 1
68.0494 596287.6 2
70.065 7377721.5 31
71.0603 1634870.5 7
72.9839 517383.4 2
81.0333 277284 1
85.076 310702.6 1
87.0915 276163 1
90.0338 6976432.5 30
96.9839 344781.5 1
98.9995 1569252.4 6
114.0462 291897 1
123.9948 7902581 34
126.0105 234431.2 1
127.018 271008.5 1
132.0678 324083 1
138.0463 928865.4 4
140.0494 536030.6 2
164.0493 10440935 44
165.0572 9675762 41
166.053 339306.9 1
166.0653 633080.9 2
167.0729 362053.6 1
169.0521 460137 1
173.0153 490387.5 2
174.0103 247998.8 1
179.0727 260577 1
181.0757 508286.5 2
183.0678 3689095.2 15
190.065 263585 1
191.0602 11999751 51
192.0679 231957840 999
193.0761 804923.4 3
194.0836 1570783.2 6
200.0259 4862326.5 20
201.0341 695245.2 2
205.0758 1030205.4 4
206.0835 793384.4 3
207.0916 823209.2 3
208.0994 777727.8 3
209.0708 2586307.8 11
209.0945 360211.4 1
213.0336 412872.1 1
214.0412 319850.7 1
215.0368 1011250.2 4
217.0762 825226.9 3
218.0836 3501731.8 15
219.0665 846008.6 3
219.0916 476366.1 2
220.0868 1428094.8 6
226.029 15731676 67
227.0368 3502844 15
228.0446 1510886.1 6
229.0525 297070.9 1
233.0942 529964.1 2
234.1023 1692122.1 7
239.0368 762167.1 3
240.0444 776444.6 3
241.0397 241239.6 1
241.0528 352111.8 1
246.1025 331318.4 1
252.0444 458553.9 1
253.0399 790010.6 3
253.0525 1818759.5 7
254.0477 1165409.1 5
255.0555 384290.3 1
268.0634 623812.4 2
270.0789 2169354 9
280.0634 564315.8 2
294.0785 337241 1
//
