ACCESSION: MSBNK-Eawag-EQ360707
RECORD_TITLE: Norclozapine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-01ox-0900000000-e6f940467cbe239acad0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
55.0415 C3H5N+ 1 55.0417 -2.01
56.0494 C3H6N+ 1 56.0495 -1.17
62.0148 C5H2+ 1 62.0151 -4.86
63.0228 C5H3+ 1 63.0229 -1.53
64.0181 C4H2N+ 1 64.0182 -1.34
65.0385 C5H5+ 1 65.0386 -1.48
66.0463 C5H6+ 1 66.0464 -1.39
68.0494 C4H6N+ 1 68.0495 -0.67
70.065 C4H8N+ 1 70.0651 -1.51
71.0603 C3H7N2+ 1 71.0604 -1.47
72.9839 C3H2Cl+ 1 72.984 -1.43
73.9791 C2HClN+ 1 73.9792 -2.07
75.0227 C6H3+ 1 75.0229 -3.15
77.0384 C6H5+ 1 77.0386 -1.64
81.0334 C5H5O+ 1 81.0335 -0.63
88.018 C6H2N+ 1 88.0182 -2.45
88.0307 C7H4+ 1 88.0308 -0.47
89.0384 C7H5+ 1 89.0386 -1.65
90.0338 C6H4N+ 1 90.0338 -0.73
90.0463 C7H6+ 1 90.0464 -0.8
91.0416 C6H5N+ 1 91.0417 -0.45
92.0494 C6H6N+ 1 92.0495 -1.04
95.049 C6H7O+ 1 95.0491 -1.17
96.9839 C5H2Cl+ 1 96.984 -0.56
97.979 C4HClN+ 1 97.9792 -1.97
98.9995 C5H4Cl+ 1 98.9996 -1.15
104.0493 C7H6N+ 1 104.0495 -1.69
105.0446 C6H5N2+ 1 105.0447 -1.38
113.0384 C9H5+ 1 113.0386 -1.56
114.0337 C8H4N+ 1 114.0338 -1.28
114.0463 C9H6+ 1 114.0464 -0.8
115.0413 C8H5N+ 1 115.0417 -3.05
115.0541 C9H7+ 1 115.0542 -1.19
116.0493 C8H6N+ 1 116.0495 -1.94
117.0572 C8H7N+ 1 117.0573 -0.86
118.0413 C5H9ClN+ 1 118.0418 -4.52
123.9948 C6H3ClN+ 1 123.9949 -0.59
126.0463 C10H6+ 1 126.0464 -1.04
127.0182 C6H6ClN+ 1 127.0183 -0.93
128.0494 C9H6N+ 1 128.0495 -0.82
128.0619 C10H8+ 1 128.0621 -1.11
129.0446 C8H5N2+ 1 129.0447 -0.89
129.057 C9H7N+ 1 129.0573 -2.17
130.0399 C7H4N3+ 1 130.04 -0.95
131.0491 C6H10ClN+ 1 131.0496 -4.03
132.0569 C6H11ClN+ 1 132.0575 -4.19
137.0385 C11H5+ 1 137.0386 -0.7
138.0344 C10H4N+ 1 138.0338 4.09
138.0463 C11H6+ 1 138.0464 -0.88
139.0417 C10H5N+ 1 139.0417 0.5
139.0541 C11H7+ 1 139.0542 -0.84
140.0493 C10H6N+ 1 140.0495 -1.11
141.0335 C7H8ClN+ 1 141.034 -3.25
141.0451 C9H5N2+ 1 141.0447 2.52
141.0572 C10H7N+ 1 141.0573 -0.93
142.0053 C6H5ClNO+ 1 142.0054 -0.69
142.0414 C7H9ClN+ 1 142.0418 -3.12
142.0524 C9H6N2+ 1 142.0525 -0.77
146.0598 C6H11ClN2+ 1 146.0605 -4.91
149.0151 C9H6Cl+ 1 149.0153 -1.37
152.0495 C11H6N+ 1 152.0495 -0.1
152.062 C12H8+ 1 152.0621 -0.27
153.0446 C10H5N2+ 1 153.0447 -1.01
154.0649 C11H8N+ 1 154.0651 -1.59
155.049 C8H10ClN+ 1 155.0496 -3.99
156.0568 C8H11ClN+ 1 156.0575 -4.12
157.052 C7H10ClN2+ 1 157.0527 -4.22
159.0554 C6H10ClN3+ 1 159.0558 -2.12
163.0414 C12H5N+ 1 163.0417 -1.72
164.0493 C12H6N+ 1 164.0495 -1.13
165.0454 C11H5N2+ 1 165.0447 3.91
165.0571 C12H7N+ 1 165.0573 -0.97
166.0525 C11H6N2+ 1 166.0525 0
166.0649 C12H8N+ 1 166.0651 -1.3
167.0603 C11H7N2+ 1 167.0604 -0.63
167.0726 C12H9N+ 1 167.073 -2.16
168.0682 C11H8N2+ 1 168.0682 -0.3
169.052 C8H10ClN2+ 1 169.0527 -3.98
170.036 C6H7ClN4+ 1 170.0354 3.44
170.0601 C8H11ClN2+ 1 170.0605 -2.34
173.015 C11H6Cl+ 1 173.0153 -1.24
174.0104 C10H5ClN+ 1 174.0105 -0.48
177.0569 C13H7N+ 1 177.0573 -2.32
178.065 C13H8N+ 1 178.0651 -0.48
179.0603 C12H7N2+ 1 179.0604 -0.64
179.0724 C13H9N+ 1 179.073 -3.13
180.0678 C12H8N2+ 1 180.0682 -2
180.0806 C13H10N+ 1 180.0808 -0.81
181.0757 C12H9N2+ 1 181.076 -1.68
182.0602 C9H11ClN2+ 1 182.0605 -2.02
183.056 C8H10ClN3+ 1 183.0558 1.44
183.0677 C9H12ClN2+ 1 183.0684 -3.29
189.0445 C13H5N2+ 1 189.0447 -1.45
190.0524 C13H6N2+ 1 190.0525 -0.63
190.0649 C14H8N+ 1 190.0651 -1.13
191.0602 C13H7N2+ 1 191.0604 -0.91
192.068 C13H8N2+ 1 192.0682 -1.25
193.0758 C13H9N2+ 1 193.076 -1.22
194.0835 C13H10N2+ 1 194.0838 -1.65
199.018 C12H6ClN+ 1 199.0183 -1.6
200.026 C12H7ClN+ 1 200.0262 -0.77
201.021 C11H6ClN2+ 1 201.0214 -2.15
201.0339 C12H8ClN+ 1 201.034 -0.39
204.0685 C14H8N2+ 1 204.0682 1.62
205.0757 C14H9N2+ 1 205.076 -1.44
206.0838 C14H10N2+ 1 206.0838 -0.48
207.0786 C13H9N3+ 1 207.0791 -2.46
207.0913 C14H11N2+ 1 207.0917 -1.71
208.0631 C10H11ClN3+ 1 208.0636 -2.65
209.0709 C10H12ClN3+ 1 209.0714 -2.76
213.0339 C13H8ClN+ 1 213.034 -0.32
215.0369 C12H8ClN2+ 1 215.0371 -0.62
216.0676 C15H8N2+ 1 216.0682 -2.87
217.0758 C15H9N2+ 1 217.076 -0.85
218.0718 C14H8N3+ 1 218.0713 2.6
218.0836 C15H10N2+ 1 218.0838 -1.19
219.0789 C14H9N3+ 1 219.0791 -0.86
220.0867 C14H10N3+ 1 220.0869 -0.88
223.0865 C11H14ClN3+ 1 223.0871 -2.41
225.0207 C13H6ClN2+ 2 225.0214 -3.21
226.029 C13H7ClN2+ 1 226.0292 -0.87
227.0368 C13H8ClN2+ 1 227.0371 -1.07
228.0444 C13H9ClN2+ 1 228.0449 -1.92
232.0872 C15H10N3+ 1 232.0869 1.19
233.0946 C15H11N3+ 1 233.0947 -0.55
239.0366 C14H8ClN2+ 1 239.0371 -1.73
240.0448 C14H9ClN2+ 1 240.0449 -0.49
244.0868 C16H10N3+ 1 244.0869 -0.63
252.0446 C15H9ClN2+ 1 252.0449 -1.02
253.0523 C15H10ClN2+ 1 253.0527 -1.47
254.0477 C14H9ClN3+ 1 254.048 -1.03
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
53.0385 212315.9 2
55.0415 102324 1
56.0494 685820.8 8
62.0148 310920.8 3
63.0228 2784237.8 33
64.0181 1864918.1 22
65.0385 922942 11
66.0463 362951.2 4
68.0494 312462 3
70.065 1416519.1 16
71.0603 867687.1 10
72.9839 3213439 38
73.9791 216461.1 2
75.0227 210631.5 2
77.0384 188682.7 2
81.0334 90568.1 1
88.018 450027.7 5
88.0307 201935.3 2
89.0384 616629.9 7
90.0338 4898473.5 58
90.0463 811318.2 9
91.0416 101552.4 1
92.0494 205679.5 2
95.049 272876.5 3
96.9839 1125375.1 13
97.979 425009.6 5
98.9995 2519638 30
104.0493 202485.3 2
105.0446 222664.5 2
113.0384 396242.9 4
114.0337 304078.4 3
114.0463 4491595.5 53
115.0413 365384.8 4
115.0541 301427 3
116.0493 224311.5 2
117.0572 589280.8 7
118.0413 258279.1 3
123.9948 5535422 66
126.0463 97365.6 1
127.0182 224567.8 2
128.0494 694465.2 8
128.0619 585602.9 6
129.0446 187585 2
129.057 91150.4 1
130.0399 283935.9 3
131.0491 99022.4 1
132.0569 781037.9 9
137.0385 2036013.6 24
138.0344 761457.2 9
138.0463 13365133 159
139.0417 513757.4 6
139.0541 2199852.5 26
140.0493 4039815.8 48
141.0335 180164.5 2
141.0451 167221.1 1
141.0572 820664.2 9
142.0053 90060 1
142.0414 727718.9 8
142.0524 574216.6 6
146.0598 250181.5 2
149.0151 108380.5 1
152.0495 263087.5 3
152.062 186433.9 2
153.0446 368135.1 4
154.0649 187151.5 2
155.049 881921.1 10
156.0568 2325022 27
157.052 564755.9 6
159.0554 86359.6 1
163.0414 430166 5
164.0493 73821488 880
165.0454 5570133.5 66
165.0571 31296466 373
166.0525 1894725.5 22
166.0649 2698851.2 32
167.0603 191098.9 2
167.0726 534882.9 6
168.0682 101478.9 1
169.052 1978444.6 23
170.036 693128.1 8
170.0601 232794.8 2
173.015 1116404.1 13
174.0104 1018210.9 12
177.0569 371447.1 4
178.065 692627.9 8
179.0603 610379.8 7
179.0724 477896.1 5
180.0678 380828.1 4
180.0806 273106.6 3
181.0757 326972 3
182.0602 194073.5 2
183.056 754809 9
183.0677 8506562 101
189.0445 538683.2 6
190.0524 1012451.6 12
190.0649 744996 8
191.0602 52209756 622
192.068 83780776 999
193.0758 787973.1 9
194.0835 239541 2
199.018 236225.9 2
200.026 1023548.2 12
201.021 93485 1
201.0339 434344.6 5
204.0685 197262.2 2
205.0757 984791.8 11
206.0838 484298.7 5
207.0786 95958.6 1
207.0913 339761.4 4
208.0631 329829 3
209.0709 1323084.4 15
213.0339 274809.6 3
215.0369 397141.4 4
216.0676 446941.7 5
217.0758 968737.9 11
218.0718 166072.5 1
218.0836 1346635.9 16
219.0789 327104 3
220.0867 298188.8 3
223.0865 191202 2
225.0207 181553.3 2
226.029 5146194.5 61
227.0368 186169.7 2
228.0444 177462.4 2
232.0872 273692.1 3
233.0946 329131.9 3
239.0366 364344.4 4
240.0448 209599.7 2
244.0868 93258.9 1
252.0446 225798.9 2
253.0523 203551.8 2
254.0477 293840.8 3
//
