ACCESSION: MSBNK-Eawag-EQ360708
RECORD_TITLE: Norclozapine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-03di-1900000000-8d754997b63180a65c1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.23
51.0228 C4H3+ 1 51.0229 -2.28
52.0181 C3H2N+ 1 52.0182 -1.26
53.0022 C3HO+ 1 53.0022 -0.77
55.0416 C3H5N+ 1 55.0417 -1.28
56.0494 C3H6N+ 1 56.0495 -0.81
61.0072 C5H+ 1 61.0073 -1.91
62.015 C5H2+ 1 62.0151 -1.64
63.0228 C5H3+ 1 63.0229 -1.37
64.0181 C4H2N+ 1 64.0182 -1.18
64.0306 C5H4+ 1 64.0308 -1.59
65.0385 C5H5+ 1 65.0386 -1.33
66.0463 C5H6+ 1 66.0464 -1.84
70.065 C4H8N+ 1 70.0651 -1.37
71.0602 C3H7N2+ 1 71.0604 -2.46
72.9839 C3H2Cl+ 1 72.984 -1.43
73.9791 C2HClN+ 1 73.9792 -0.99
74.0148 C6H2+ 1 74.0151 -3.53
75.0228 C6H3+ 1 75.0229 -1.82
76.018 C5H2N+ 1 76.0182 -1.91
76.0305 C6H4+ 1 76.0308 -3.44
77.0384 C6H5+ 1 77.0386 -2.29
78.0337 C5H4N+ 1 78.0338 -1.48
80.0494 C5H6N+ 1 80.0495 -1.44
86.0149 C7H2+ 1 86.0151 -1.88
87.0102 C6HN+ 1 87.0104 -1.27
87.0228 C7H3+ 1 87.0229 -1.57
88.0181 C6H2N+ 1 88.0182 -1.08
88.0306 C7H4+ 1 88.0308 -1.15
89.0385 C7H5+ 1 89.0386 -1.2
90.0337 C6H4N+ 1 90.0338 -0.84
90.0463 C7H6+ 1 90.0464 -0.91
91.0416 C6H5N+ 1 91.0417 -0.78
95.049 C6H7O+ 1 95.0491 -1.28
96.9839 C5H2Cl+ 1 96.984 -0.76
97.9791 C4HClN+ 1 97.9792 -1.36
98.015 C8H2+ 1 98.0151 -0.83
98.9995 C5H4Cl+ 1 98.9996 -1.25
99.0228 C8H3+ 1 99.0229 -1.28
100.018 C7H2N+ 1 100.0182 -1.35
102.0337 C7H4N+ 1 102.0338 -1.62
102.0461 C8H6+ 1 102.0464 -2.66
104.0493 C7H6N+ 1 104.0495 -1.69
105.0446 C6H5N2+ 1 105.0447 -1.47
110.0149 C9H2+ 1 110.0151 -2.1
111.0228 C9H3+ 1 111.0229 -0.87
112.018 C8H2N+ 1 112.0182 -1.39
112.0306 C9H4+ 1 112.0308 -1.26
113.0384 C9H5+ 1 113.0386 -1.56
114.0337 C8H4N+ 1 114.0338 -1.01
114.0463 C9H6+ 1 114.0464 -0.89
115.0415 C8H5N+ 1 115.0417 -1.22
115.0541 C9H7+ 1 115.0542 -0.93
116.0494 C8H6N+ 1 116.0495 -0.31
117.0572 C8H7N+ 1 117.0573 -1.03
118.0412 C5H9ClN+ 1 118.0418 -4.94
123.9948 C6H3ClN+ 1 123.9949 -0.75
125.0385 C10H5+ 1 125.0386 -0.45
126.0336 C9H4N+ 1 126.0338 -1.55
126.0464 C10H6+ 1 126.0464 -0.33
127.0416 C9H5N+ 1 127.0417 -0.48
128.0493 C9H6N+ 1 128.0495 -1.45
128.062 C10H8+ 1 128.0621 -0.64
129.0445 C8H5N2+ 1 129.0447 -1.97
130.0399 C7H4N3+ 1 130.04 -0.72
132.057 C6H11ClN+ 1 132.0575 -3.81
137.0385 C11H5+ 1 137.0386 -0.56
138.0338 C10H4N+ 1 138.0338 -0.19
138.0463 C11H6+ 1 138.0464 -0.88
139.0416 C10H5N+ 1 139.0417 -0.15
139.054 C11H7+ 1 139.0542 -1.27
140.0493 C10H6N+ 1 140.0495 -1.18
141.0333 C7H8ClN+ 1 141.034 -4.67
141.0445 C9H5N2+ 1 141.0447 -1.45
141.0572 C10H7N+ 1 141.0573 -0.71
142.0412 C7H9ClN+ 1 142.0418 -4.32
142.0525 C9H6N2+ 1 142.0525 -0.63
143.0365 C6H8ClN2+ 1 143.0371 -4.07
146.0599 C6H11ClN2+ 1 146.0605 -4.43
146.9995 C9H4Cl+ 1 146.9996 -0.64
149.0153 C9H6Cl+ 1 149.0153 0.31
150.0465 C12H6+ 1 150.0464 0.46
151.0416 C11H5N+ 1 151.0417 -0.4
152.0496 C11H6N+ 1 152.0495 1.02
153.0446 C10H5N2+ 1 153.0447 -1.01
153.0572 C11H7N+ 1 153.0573 -0.53
154.0401 C9H4N3+ 1 154.04 0.63
154.065 C11H8N+ 1 154.0651 -0.69
155.0491 C8H10ClN+ 1 155.0496 -3.28
156.0568 C8H11ClN+ 1 156.0575 -4.12
157.0521 C7H10ClN2+ 1 157.0527 -3.9
159.0553 C6H10ClN3+ 1 159.0558 -3.31
162.034 C12H4N+ 1 162.0338 0.83
163.0415 C12H5N+ 1 163.0417 -1.17
163.054 C13H7+ 1 163.0542 -1.21
164.0493 C12H6N+ 1 164.0495 -1.31
165.0447 C11H5N2+ 1 165.0447 -0.39
165.057 C12H7N+ 1 165.0573 -1.88
166.0526 C11H6N2+ 1 166.0525 0.24
166.0649 C12H8N+ 1 166.0651 -1.42
167.0725 C12H9N+ 1 167.073 -2.46
169.052 C8H10ClN2+ 1 169.0527 -4.16
170.036 C6H7ClN4+ 1 170.0354 3.73
173.0151 C11H6Cl+ 1 173.0153 -1.18
174.0106 C10H5ClN+ 1 174.0105 0.73
177.0571 C13H7N+ 1 177.0573 -1.19
178.065 C13H8N+ 1 178.0651 -0.87
179.0603 C12H7N2+ 1 179.0604 -0.64
179.0727 C13H9N+ 1 179.073 -1.51
180.0805 C13H10N+ 1 180.0808 -1.59
181.0757 C12H9N2+ 1 181.076 -1.96
182.0598 C9H11ClN2+ 1 182.0605 -3.94
183.0552 C8H10ClN3+ 1 183.0558 -3.31
183.0676 C9H12ClN2+ 1 183.0684 -4.06
189.0446 C13H5N2+ 1 189.0447 -0.87
190.0523 C13H6N2+ 1 190.0525 -1.16
190.065 C14H8N+ 1 190.0651 -0.71
191.0602 C13H7N2+ 1 191.0604 -1.12
192.0679 C13H8N2+ 1 192.0682 -1.35
193.076 C13H9N2+ 1 193.076 -0.02
198.0101 C12H5ClN+ 1 198.0105 -2.19
203.0603 C14H7N2+ 1 203.0604 -0.27
204.0682 C14H8N2+ 1 204.0682 -0.1
205.0756 C14H9N2+ 1 205.076 -2.07
209.0708 C10H12ClN3+ 1 209.0714 -3.04
216.0681 C15H8N2+ 1 216.0682 -0.28
217.0754 C15H9N2+ 1 217.076 -2.97
226.0295 C13H7ClN2+ 1 226.0292 1.38
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
50.015 215631.6 1
51.0228 317839.9 2
52.0181 225383.2 1
53.0022 191077.8 1
55.0416 199229.7 1
56.0494 407686.2 3
61.0072 366959.8 3
62.015 1293594.9 11
63.0228 4601337.5 39
64.0181 2898310 25
64.0306 279593 2
65.0385 1324035 11
66.0463 357440.8 3
70.065 217961.9 1
71.0602 399303.3 3
72.9839 6062986.5 52
73.9791 534200.5 4
74.0148 328914.9 2
75.0228 1318425.1 11
76.018 286178.6 2
76.0305 156599.8 1
77.0384 403866.7 3
78.0337 165320 1
80.0494 187101.5 1
86.0149 729876.5 6
87.0102 162539.2 1
87.0228 1249609.4 10
88.0181 895449.4 7
88.0306 3058018 26
89.0385 2748315.8 23
90.0337 1810597.8 15
90.0463 1734686.5 15
91.0416 200632.3 1
95.049 610186.2 5
96.9839 867762.9 7
97.9791 679683.2 5
98.015 363494.4 3
98.9995 1686336.1 14
99.0228 260944 2
100.018 280044.4 2
102.0337 316468.8 2
102.0461 166829 1
104.0493 213796.7 1
105.0446 398931.2 3
110.0149 207277.4 1
111.0228 497253.8 4
112.018 321385.7 2
112.0306 886765.7 7
113.0384 3201819.2 27
114.0337 3107184.5 27
114.0463 4884792 42
115.0415 1315855.6 11
115.0541 985107.3 8
116.0494 730401.2 6
117.0572 610750.7 5
118.0412 463280.7 4
123.9948 1264777.1 10
125.0385 242115 2
126.0336 243637 2
126.0464 501486.6 4
127.0416 323891.2 2
128.0493 832445.8 7
128.062 389051.3 3
129.0445 531479.7 4
130.0399 592095.2 5
132.057 1041208.1 9
137.0385 15738592 136
138.0338 5520896.5 47
138.0463 15848904 137
139.0416 1640545 14
139.054 5173245 44
140.0493 10787392 93
141.0333 271600.9 2
141.0445 794662.1 6
141.0572 409244.1 3
142.0412 1140211 9
142.0525 710793.3 6
143.0365 254632.9 2
146.0599 239303 2
146.9995 190489 1
149.0153 191375.8 1
150.0465 266657 2
151.0416 377821.3 3
152.0496 345641.6 3
153.0446 564839.4 4
153.0572 237611.6 2
154.0401 485205 4
154.065 225282.1 1
155.0491 478019.4 4
156.0568 2816037 24
157.0521 1933310.6 16
159.0553 733926.6 6
162.034 400751.3 3
163.0415 1377633.8 11
163.054 240205.8 2
164.0493 114930616 999
165.0447 14083770 122
165.057 7373350.5 64
166.0526 1193534.1 10
166.0649 1879642.8 16
167.0725 204181.8 1
169.052 432340.8 3
170.036 1350468.5 11
173.0151 497213.1 4
174.0106 659010.3 5
177.0571 568864.7 4
178.065 701495.6 6
179.0603 680033.5 5
179.0727 180175.4 1
180.0805 182113.1 1
181.0757 168277.2 1
182.0598 451324.8 3
183.0552 2046616.5 17
183.0676 1463285.9 12
189.0446 1216856.9 10
190.0523 2000668.5 17
190.065 458636 3
191.0602 22803054 198
192.0679 6715677 58
193.076 173967 1
198.0101 171461.4 1
203.0603 162253.8 1
204.0682 201435.2 1
205.0756 667359.4 5
209.0708 575022.2 4
216.0681 437808.9 3
217.0754 310575.3 2
226.0295 343432.9 2
//
