ACCESSION: MSBNK-Eawag-EQ360709
RECORD_TITLE: Norclozapine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-03dr-3900000000-dc2df7692ac856808b11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.23
51.0229 C4H3+ 1 51.0229 -0.72
52.0182 C3H2N+ 1 52.0182 -0.3
53.0022 C3HO+ 1 53.0022 -0.59
53.0385 C4H5+ 1 53.0386 -1.07
56.0494 C3H6N+ 1 56.0495 -1.71
61.0072 C5H+ 1 61.0073 -1.42
62.015 C5H2+ 1 62.0151 -1.15
63.0229 C5H3+ 1 63.0229 -1.06
64.0181 C4H2N+ 1 64.0182 -1.02
64.0307 C5H4+ 1 64.0308 -1.12
65.0385 C5H5+ 1 65.0386 -1.18
66.0464 C5H6+ 1 66.0464 -0.48
71.0603 C3H7N2+ 1 71.0604 -0.35
72.9839 C3H2Cl+ 1 72.984 -1.43
73.9791 C2HClN+ 1 73.9792 -1.53
74.015 C6H2+ 1 74.0151 -1.78
75.0228 C6H3+ 1 75.0229 -1.95
76.018 C5H2N+ 1 76.0182 -1.78
76.0306 C6H4+ 1 76.0308 -1.86
77.0384 C6H5+ 1 77.0386 -1.9
78.0337 C5H4N+ 1 78.0338 -0.97
81.0334 C5H5O+ 1 81.0335 -0.88
85.0071 C7H+ 1 85.0073 -1.61
86.015 C7H2+ 1 86.0151 -1.53
87.0103 C6HN+ 1 87.0104 -0.81
87.0229 C7H3+ 1 87.0229 -0.76
88.0181 C6H2N+ 1 88.0182 -1.2
88.0306 C7H4+ 1 88.0308 -1.15
89.0385 C7H5+ 1 89.0386 -1.2
90.0337 C6H4N+ 1 90.0338 -1.17
90.0464 C7H6+ 1 90.0464 -0.46
91.0416 C6H5N+ 1 91.0417 -0.23
91.0542 C7H7+ 1 91.0542 -0.29
95.049 C6H7O+ 1 95.0491 -1.38
96.9839 C5H2Cl+ 1 96.984 -0.56
97.9792 C4HClN+ 1 97.9792 -0.34
98.015 C8H2+ 1 98.0151 -0.73
98.9995 C5H4Cl+ 1 98.9996 -1.15
99.0228 C8H3+ 1 99.0229 -1.28
100.018 C7H2N+ 1 100.0182 -1.65
100.0306 C8H4+ 1 100.0308 -1.02
101.0385 C8H5+ 1 101.0386 -0.86
102.0338 C7H4N+ 1 102.0338 0.14
102.0463 C8H6+ 1 102.0464 -1.19
103.0417 C7H5N+ 1 103.0417 0.38
104.0494 C7H6N+ 1 104.0495 -0.63
105.0447 C6H5N2+ 1 105.0447 -0.42
110.015 C9H2+ 1 110.0151 -0.65
111.0228 C9H3+ 1 111.0229 -0.87
112.0181 C8H2N+ 1 112.0182 -0.94
112.0306 C9H4+ 1 112.0308 -1.17
113.0384 C9H5+ 1 113.0386 -1.21
114.0337 C8H4N+ 1 114.0338 -0.66
114.0463 C9H6+ 1 114.0464 -1.24
115.0415 C8H5N+ 1 115.0417 -1.31
115.0542 C9H7+ 1 115.0542 -0.67
116.0494 C8H6N+ 1 116.0495 -0.91
117.0573 C8H7N+ 1 117.0573 0.08
118.0413 C5H9ClN+ 1 118.0418 -4.69
122.9994 C7H4Cl+ 1 122.9996 -1.66
123.0101 C9HN+ 1 123.0104 -1.63
123.9948 C6H3ClN+ 1 123.9949 -0.19
125.0384 C10H5+ 1 125.0386 -1.57
126.0337 C9H4N+ 1 126.0338 -0.6
126.0463 C10H6+ 1 126.0464 -0.96
127.0416 C9H5N+ 1 127.0417 -0.71
128.0493 C9H6N+ 1 128.0495 -1.68
129.0445 C8H5N2+ 1 129.0447 -1.66
130.0398 C7H4N3+ 1 130.04 -1.41
132.0568 C6H11ClN+ 1 132.0575 -4.87
136.0307 C11H4+ 1 136.0308 -0.75
137.0385 C11H5+ 1 137.0386 -0.49
138.0337 C10H4N+ 1 138.0338 -0.62
138.0462 C11H6+ 1 138.0464 -1.53
139.0417 C10H5N+ 1 139.0417 0.07
139.0541 C11H7+ 1 139.0542 -0.91
140.0493 C10H6N+ 1 140.0495 -1.18
141.0446 C9H5N2+ 1 141.0447 -1.17
141.0574 C10H7N+ 1 141.0573 0.49
142.0413 C7H9ClN+ 1 142.0418 -3.33
142.0523 C9H6N2+ 1 142.0525 -1.97
143.0364 C6H8ClN2+ 1 143.0371 -4.49
147 C9H4Cl+ 1 146.9996 2.96
149.039 C12H5+ 1 149.0386 2.64
150.0464 C12H6+ 1 150.0464 -0.28
151.0414 C11H5N+ 1 151.0417 -1.33
151.0541 C12H7+ 1 151.0542 -1.04
152.0495 C11H6N+ 1 152.0495 -0.1
152.0615 C12H8+ 1 152.0621 -3.63
153.0445 C10H5N2+ 1 153.0447 -1.79
153.0574 C11H7N+ 1 153.0573 0.78
154.0399 C9H4N3+ 1 154.04 -0.67
155.0492 C8H10ClN+ 1 155.0496 -2.76
156.0569 C8H11ClN+ 1 156.0575 -3.8
157.0521 C7H10ClN2+ 1 157.0527 -3.64
159.0554 C6H10ClN3+ 1 159.0558 -2.24
162.0337 C12H4N+ 1 162.0338 -0.65
163.0415 C12H5N+ 1 163.0417 -1.11
164.0493 C12H6N+ 1 164.0495 -1.13
165.0446 C11H5N2+ 1 165.0447 -0.69
165.0572 C12H7N+ 1 165.0573 -0.91
166.0525 C11H6N2+ 1 166.0525 -0.54
166.0649 C12H8N+ 1 166.0651 -1.3
170.0361 C6H7ClN4+ 1 170.0354 4.44
170.0601 C8H11ClN2+ 1 170.0605 -2.75
173.0153 C11H6Cl+ 1 173.0153 0.32
174.0101 C10H5ClN+ 1 174.0105 -2.09
177.057 C13H7N+ 1 177.0573 -1.7
178.0651 C13H8N+ 1 178.0651 0.08
179.0605 C12H7N2+ 1 179.0604 0.81
179.0727 C13H9N+ 1 179.073 -1.62
182.0598 C9H11ClN2+ 1 182.0605 -4.27
183.0551 C8H10ClN3+ 1 183.0558 -3.48
188.0492 C14H6N+ 1 188.0495 -1.52
189.0446 C13H5N2+ 1 189.0447 -0.39
190.0523 C13H6N2+ 1 190.0525 -1.1
190.065 C14H8N+ 1 190.0651 -0.71
191.0602 C13H7N2+ 1 191.0604 -0.97
192.0679 C13H8N2+ 1 192.0682 -1.66
198.01 C12H5ClN+ 1 198.0105 -2.74
203.0602 C14H7N2+ 1 203.0604 -0.91
205.0762 C14H9N2+ 1 205.076 0.76
209.0708 C10H12ClN3+ 1 209.0714 -3.14
216.0679 C15H8N2+ 1 216.0682 -1.48
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
50.015 868048.9 13
51.0229 629877.1 9
52.0182 264851.8 4
53.0022 346756.6 5
53.0385 236065.5 3
56.0494 72870.9 1
61.0072 1305337.5 20
62.015 3765520.5 58
63.0229 10572980 164
64.0181 3087842.2 47
64.0307 533258.2 8
65.0385 2181499 33
66.0464 185262.5 2
71.0603 75062 1
72.9839 4724650.5 73
73.9791 510845.7 7
74.015 1307340.2 20
75.0228 2297073.2 35
76.018 565093.8 8
76.0306 523553 8
77.0384 445310.4 6
78.0337 264390 4
81.0334 78356.2 1
85.0071 432518.5 6
86.015 3439163 53
87.0103 537236.1 8
87.0229 7871776 122
88.0181 3365919.2 52
88.0306 5868631 91
89.0385 6104273 94
90.0337 1152496 17
90.0464 881294.2 13
91.0416 207458.5 3
91.0542 202918.2 3
95.049 505697.2 7
96.9839 429807.5 6
97.9792 445592.7 6
98.015 1469879.9 22
98.9995 868615.8 13
99.0228 972401.2 15
100.018 816912 12
100.0306 238686.6 3
101.0385 94590.2 1
102.0338 330430.8 5
102.0463 278038.9 4
103.0417 65421.9 1
104.0494 198846 3
105.0447 396726.7 6
110.015 929885.4 14
111.0228 2277354.5 35
112.0181 2318481.2 36
112.0306 1615823.5 25
113.0384 7308605.5 113
114.0337 8306791 129
114.0463 1716753.5 26
115.0415 1104816.4 17
115.0542 1010851.5 15
116.0494 531829.2 8
117.0573 289081.2 4
118.0413 300818.2 4
122.9994 73904.9 1
123.0101 190323.5 2
123.9948 243337.9 3
125.0384 328925.6 5
126.0337 238164.5 3
126.0463 477356.2 7
127.0416 249650.3 3
128.0493 347170.8 5
129.0445 445375.5 6
130.0398 310865.1 4
132.0568 695890.1 10
136.0307 458504.1 7
137.0385 31387308 487
138.0337 13368733 207
138.0462 5418548.5 84
139.0417 1247682.8 19
139.0541 3884722 60
140.0493 8065371.5 125
141.0446 442524.4 6
141.0574 86023.5 1
142.0413 373464 5
142.0523 334039.1 5
143.0364 66177.8 1
147 143718.5 2
149.039 92754.2 1
150.0464 598232.2 9
151.0414 375489.8 5
151.0541 78264.7 1
152.0495 236933.5 3
152.0615 290258.8 4
153.0445 178026.9 2
153.0574 154552.4 2
154.0399 340349.4 5
155.0492 166573.2 2
156.0569 760925.4 11
157.0521 1089446.6 16
159.0554 411695.2 6
162.0337 1601277.6 24
163.0415 1754980.5 27
164.0493 64328724 999
165.0446 8338256.5 129
165.0572 713579.1 11
166.0525 281365.4 4
166.0649 431436.6 6
170.0361 562080.2 8
170.0601 181095 2
173.0153 77407.7 1
174.0101 82608.7 1
177.057 396675.8 6
178.0651 254108.4 3
179.0605 246135.4 3
179.0727 80408.3 1
182.0598 196138.3 3
183.0551 881513.9 13
188.0492 103495.5 1
189.0446 1269061.4 19
190.0523 1303589 20
190.065 231884.2 3
191.0602 2778018.2 43
192.0679 289365.9 4
198.01 81993 1
203.0602 81646.6 1
205.0762 199353.3 3
209.0708 99769.9 1
216.0679 200637.8 3
//
