ACCESSION: MSBNK-Eawag-EQ359307
RECORD_TITLE: Clobazam; 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 3593
CH$NAME: Clobazam
CH$NAME: 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13ClN2O2
CH$EXACT_MASS: 300.06656
CH$SMILES: CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
CH$LINK: CAS
22316-47-8
CH$LINK: CHEBI
31413
CH$LINK: PUBCHEM
CID:2789
CH$LINK: INCHIKEY
CXOXHMZGEKVPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2687
CH$LINK: COMPTOX
DTXSID2046759
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 301.073
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
MS$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: splash10-014j-4920000000-93c0877b3acf519d2b98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 -0.13
53.0386 C4H5+ 1 53.0386 -0.12
55.0178 C3H3O+ 1 55.0178 -0.57
62.0149 C5H2+ 1 62.0151 -2.93
63.0229 C5H3+ 1 63.0229 -0.74
64.0181 C4H2N+ 1 64.0182 -0.55
64.0307 C5H4+ 1 64.0308 -1.12
65.0385 C5H5+ 1 65.0386 -0.56
66.0338 C4H4N+ 1 66.0338 -0.08
66.0464 C5H6+ 1 66.0464 -0.48
67.0416 C4H5N+ 1 67.0417 -0.31
67.0542 C5H7+ 1 67.0542 0.05
68.9971 C3HO2+ 1 68.9971 -0.81
72.9839 C3H2Cl+ 1 72.984 -1.02
74.015 C6H2+ 1 74.0151 -1.91
75.0228 C6H3+ 1 75.0229 -1.69
76.018 C5H2N+ 1 76.0182 -1.78
76.0304 C6H4+ 1 76.0308 -4.23
77.0385 C6H5+ 1 77.0386 -1.38
78.0338 C5H4N+ 1 78.0338 -0.71
78.0463 C6H6+ 1 78.0464 -1.17
79.0541 C6H7+ 1 79.0542 -1.1
80.0494 C5H6N+ 1 80.0495 -1.57
81.0335 C5H5O+ 1 81.0335 -0.26
86.9996 C4H4Cl+ 1 86.9996 -0.28
89.0385 C7H5+ 1 89.0386 -0.97
90.0338 C6H4N+ 1 90.0338 -0.06
91.0416 C6H5N+ 1 91.0417 -0.23
91.0542 C7H7+ 1 91.0542 -0.4
92.0494 C6H6N+ 1 92.0495 -0.5
93.0335 C6H5O+ 1 93.0335 0.2
93.0446 C5H5N2+ 1 93.0447 -1.12
93.0573 C6H7N+ 1 93.0573 -0.22
94.0413 C6H6O+ 1 94.0413 -0.49
95.0491 C6H7O+ 1 95.0491 -0.43
96.0443 C5H6NO+ 1 96.0444 -0.94
98.9995 C5H4Cl+ 1 98.9996 -0.65
100.0072 C5H5Cl+ 1 100.0074 -1.89
100.0181 C7H2N+ 1 100.0182 -0.55
102.0337 C7H4N+ 1 102.0338 -1.33
102.0461 C8H6+ 1 102.0464 -2.96
103.0291 C6H3N2+ 1 103.0291 0.05
103.0417 C7H5N+ 1 103.0417 0.96
103.0542 C8H7+ 1 103.0542 0.23
104.0494 C7H6N+ 1 104.0495 -0.63
105.0335 C7H5O+ 2 105.0335 -0.2
105.0447 C6H5N2+ 1 105.0447 -0.33
106.0286 C6H4NO+ 1 106.0287 -1.04
107.0602 C6H7N2+ 1 107.0604 -1.72
108.0444 C6H6NO+ 2 108.0444 0.28
109.0648 C7H9O+ 2 109.0648 -0.29
110.9994 C6H4Cl+ 1 110.9996 -1.84
111.9948 C5H3ClN+ 2 111.9949 -0.3
112.0075 C6H5Cl+ 1 112.0074 0.19
113.0026 C5H4ClN+ 2 113.0027 -0.34
114.0105 C5H5ClN+ 2 114.0105 0.23
115.0542 C9H7+ 1 115.0542 0.2
116.0494 C8H6N+ 1 116.0495 -1
117.0447 C7H5N2+ 1 117.0447 -0.47
118.0525 C7H6N2+ 1 118.0525 -0.59
119.0603 C7H7N2+ 1 119.0604 -0.21
120.0443 C7H6NO+ 2 120.0444 -0.34
123.995 C6H3ClN+ 1 123.9949 1.26
125.0028 C6H4ClN+ 2 125.0027 0.57
126.0105 C6H5ClN+ 2 126.0105 -0.26
127.0182 C6H6ClN+ 2 127.0183 -1.09
127.054 C10H7+ 1 127.0542 -1.47
128.026 C6H7ClN+ 2 128.0262 -0.89
128.0494 C9H6N+ 1 128.0495 -0.43
128.062 C10H8+ 1 128.0621 -0.48
129.0102 C6H6ClO+ 1 129.0102 0.16
129.0446 C8H5N2+ 1 129.0447 -0.66
130.04 C7H4N3+ 1 130.04 0.13
130.065 C9H8N+ 1 130.0651 -0.74
131.0603 C8H7N2+ 1 131.0604 -0.34
133.0394 C7H5N2O+ 1 133.0396 -2.02
135.0552 C7H7N2O+ 1 135.0553 -0.88
137.0027 C7H4ClN+ 2 137.0027 0.01
138.0106 C7H5ClN+ 2 138.0105 0.41
139.0057 C6H4ClN2+ 2 139.0058 -0.3
139.0542 C11H7+ 1 139.0542 -0.48
139.9898 C6H3ClNO+ 2 139.9898 0.09
140.026 C7H7ClN+ 2 140.0262 -0.81
140.0494 C10H6N+ 1 140.0495 -0.54
140.062 C11H8+ 1 140.0621 -0.23
141.0213 C6H6ClN2+ 2 141.0214 -0.51
141.0573 C10H7N+ 1 141.0573 -0.08
141.0697 C11H9+ 1 141.0699 -1.25
143.0605 C9H7N2+ 1 143.0604 0.53
145.0508 C7H5N4+ 1 145.0509 -0.16
145.0645 C10H9O+ 1 145.0648 -2.08
146.0477 C8H6N2O+ 1 146.0475 1.55
146.0601 C9H8NO+ 2 146.06 0.2
147.0553 C8H7N2O+ 1 147.0553 -0.27
148.063 C8H8N2O+ 1 148.0631 -1.11
150.0422 C7H6N2O2+ 1 150.0424 -0.93
150.0471 C12H6+ 1 150.0464 4.79
151.0543 C12H7+ 1 151.0542 0.55
152.0139 C7H5ClN2+ 1 152.0136 1.99
152.0494 C11H6N+ 1 152.0495 -0.3
152.0619 C12H8+ 1 152.0621 -0.8
153.0214 C7H6ClN2+ 2 153.0214 -0.28
154.0651 C11H8N+ 1 154.0651 -0.43
155.0603 C10H7N2+ 1 155.0604 -0.67
156.0682 C10H8N2+ 1 156.0682 -0.19
162.0107 C9H5ClN+ 2 162.0105 1.46
163.0057 C8H4ClN2+ 2 163.0058 -0.57
164.0008 C10N2O+ 1 164.0005 1.62
164.049 C12H6N+ 1 164.0495 -2.78
165.0214 C8H6ClN2+ 2 165.0214 -0.26
165.0572 C12H7N+ 1 165.0573 -0.73
166.0651 C12H8N+ 1 166.0651 -0.09
167.0729 C12H9N+ 1 167.073 -0.18
168.0084 C7H5ClN2O+ 2 168.0085 -0.31
168.0682 C11H8N2+ 1 168.0682 -0.12
168.0805 C12H10N+ 1 168.0808 -1.46
169.0648 C12H9O+ 2 169.0648 -0.07
169.0758 C11H9N2+ 1 169.076 -1.27
170.0597 C11H8NO+ 2 170.06 -1.88
170.0839 C11H10N2+ 1 170.0838 0.24
171.0553 C10H7N2O+ 1 171.0553 0.06
174.0104 C10H5ClN+ 2 174.0105 -0.42
177.0572 C13H7N+ 1 177.0573 -0.74
178.065 C13H8N+ 1 178.0651 -0.48
179.0603 C12H7N2+ 1 179.0604 -0.14
179.0722 C13H9N+ 1 179.073 -4.02
180.0682 C12H8N2+ 1 180.0682 -0.05
180.0804 C13H10N+ 1 180.0808 -2.25
181.0163 C8H6ClN2O+ 2 181.0163 -0.31
181.0759 C12H9N2+ 1 181.076 -0.52
182.0241 C8H7ClN2O+ 2 182.0241 -0.29
182.0602 C12H8NO+ 2 182.06 0.82
182.0839 C12H10N2+ 1 182.0838 0.06
183.0319 C8H8ClN2O+ 2 183.032 -0.53
183.0911 C12H11N2+ 1 183.0917 -3.19
188.0263 C11H7ClN+ 2 188.0262 0.57
189.0209 C13H3NO+ 2 189.0209 -0.29
190.0292 C10H7ClN2+ 2 190.0292 0.07
191.0368 C10H8ClN2+ 2 191.0371 -1.27
191.06 C13H7N2+ 1 191.0604 -1.8
192.0681 C13H8N2+ 1 192.0682 -0.47
193.0761 C13H9N2+ 1 193.076 0.34
194.0839 C13H10N2+ 1 194.0838 0.05
195.0917 C13H11N2+ 1 195.0917 -0.08
196.0756 C13H10NO+ 2 196.0757 -0.56
197.0711 C12H9N2O+ 1 197.0709 0.56
200.0262 C12H7ClN+ 2 200.0262 0.18
201.0336 C15H5O+ 2 201.0335 0.64
202.0294 C11H7ClN2+ 2 202.0292 1.05
202.0415 C15H6O+ 2 202.0413 0.76
203.0369 C11H8ClN2+ 2 203.0371 -0.5
205.0761 C14H9N2+ 1 205.076 0.27
206.0837 C14H10N2+ 1 206.0838 -0.73
207.0916 C14H11N2+ 1 207.0917 -0.41
208.0631 C13H8N2O+ 1 208.0631 -0.02
209.071 C13H9N2O+ 1 209.0709 0.24
212.0583 C12H8N2O2+ 1 212.058 1.23
214.0296 C12H7ClN2+ 2 214.0292 1.83
214.0418 C13H9ClN+ 2 214.0418 -0.02
215.037 C12H8ClN2+ 2 215.0371 -0.1
216.0448 C15H6NO+ 2 216.0444 2.08
217.0527 C12H10ClN2+ 2 217.0527 -0.01
221.0705 C14H9N2O+ 1 221.0709 -1.81
222.0786 C14H10N2O+ 1 222.0788 -0.61
223.0865 C14H11N2O+ 1 223.0866 -0.22
224.0944 C14H12N2O+ 1 224.0944 -0.2
243.0317 C16H5NO2+ 2 243.0315 1.03
244.0394 C16H6NO2+ 2 244.0393 0.51
257.0471 C14H10ClN2O+ 1 257.0476 -1.82
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
50.0151 4369301.5 94
51.0229 3401386.8 73
53.0386 8047005 174
55.0178 598417.6 13
62.0149 91276.3 1
63.0229 3666233 79
64.0181 286357.8 6
64.0307 267044.2 5
65.0385 8093980.5 175
66.0338 126183.9 2
66.0464 2456908.2 53
67.0416 62035.3 1
67.0542 120033.1 2
68.9971 3922504 85
72.9839 882122 19
74.015 119114 2
75.0228 1174509.2 25
76.018 216155.4 4
76.0304 57654.5 1
77.0385 18699550 406
78.0338 1289713.2 28
78.0463 857694.6 18
79.0541 232891.8 5
80.0494 207956.4 4
81.0335 1367534.9 29
86.9996 445795.8 9
89.0385 219866.7 4
90.0338 19360850 420
91.0416 5205538 113
91.0542 4819402 104
92.0494 12115337 263
93.0335 68354.8 1
93.0446 61369.6 1
93.0573 1159007.8 25
94.0413 551973.9 11
95.0491 24399248 530
96.0443 319806.5 6
98.9995 5187970.5 112
100.0072 69892.5 1
100.0181 91728.5 1
102.0337 408581.7 8
102.0461 53676.9 1
103.0291 78585.3 1
103.0417 71309 1
103.0542 82520.7 1
104.0494 1680719.5 36
105.0335 5717210.5 124
105.0447 18060480 392
106.0286 281523.1 6
107.0602 264638.2 5
108.0444 597252.2 12
109.0648 73685.1 1
110.9994 200905.4 4
111.9948 275262.8 5
112.0075 449495.8 9
113.0026 350499.1 7
114.0105 918855.1 19
115.0542 525566.1 11
116.0494 124864.3 2
117.0447 12702078 276
118.0525 27451178 596
119.0603 6004201 130
120.0443 237057.7 5
123.995 547435.6 11
125.0028 335011.9 7
126.0105 3035406.8 65
127.0182 387138.8 8
127.054 553838.6 12
128.026 228530.4 4
128.0494 846552.6 18
128.062 254003.4 5
129.0102 352045.8 7
129.0446 2682925.5 58
130.04 1225586.8 26
130.065 105567.7 2
131.0603 215197.8 4
133.0394 90481.1 1
135.0552 1447316.1 31
137.0027 216302.8 4
138.0106 588501.4 12
139.0057 1665466.5 36
139.0542 2527960.8 54
139.9898 943401.7 20
140.026 743998.6 16
140.0494 2241578.5 48
140.062 342615.7 7
141.0213 716135.2 15
141.0573 72407.3 1
141.0697 304728 6
143.0605 118065.8 2
145.0508 8582359 186
145.0645 567722.4 12
146.0477 92722.2 2
146.0601 789473.4 17
147.0553 2720428.2 59
148.063 590244.6 12
150.0422 611307.3 13
150.0471 53143.6 1
151.0543 303270.1 6
152.0139 589902.2 12
152.0494 712993.9 15
152.0619 640561.8 13
153.0214 22417380 487
154.0651 9764219 212
155.0603 2049623 44
156.0682 310839.1 6
162.0107 74390.3 1
163.0057 624693.4 13
164.0008 435975.3 9
164.049 457009.8 9
165.0214 1183290 25
165.0572 101478.3 2
166.0651 11379649 247
167.0729 18833004 409
168.0084 306130.5 6
168.0682 2315576.8 50
168.0805 1398858.1 30
169.0648 535710.5 11
169.0758 495059 10
170.0597 635390.2 13
170.0839 73517.9 1
171.0553 478460.9 10
174.0104 111662.5 2
177.0572 251584 5
178.065 1225337.5 26
179.0603 10150126 220
179.0722 1615447.5 35
180.0682 12138168 263
180.0804 4591869 99
181.0163 2775155.2 60
181.0759 15317741 332
182.0241 626196.2 13
182.0602 748800.4 16
182.0839 1884930.6 40
183.0319 296012.5 6
183.0911 63275.4 1
188.0263 264490 5
189.0209 70387.5 1
190.0292 340737 7
191.0368 241365.3 5
191.06 280648.1 6
192.0681 81275.8 1
193.0761 1097785.9 23
194.0839 1589161.6 34
195.0917 23942276 520
196.0756 788965.4 17
197.0711 573678.2 12
200.0262 266736.4 5
201.0336 182781.6 3
202.0294 422421.7 9
202.0415 71067.1 1
203.0369 1079236.8 23
205.0761 1167117.5 25
206.0837 485522.8 10
207.0916 1107334 24
208.0631 2529599.2 54
209.071 1382483 30
212.0583 85242.3 1
214.0296 234009.9 5
214.0418 603562.5 13
215.037 45961424 999
216.0448 4439138 96
217.0527 917732.8 19
221.0705 97079.2 2
222.0786 216674.1 4
223.0865 6380805.5 138
224.0944 549580.3 11
229.0525 640883.0625 13
243.0317 110935.5 2
244.0394 66343.9 1
257.0471 116699.4 2
//
