ACCESSION: MSBNK-Eawag-EQ359306
RECORD_TITLE: Clobazam; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$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: splash10-0g4j-1960000000-a89e1c91bfa7b974be48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -1.11
53.0386 C4H5+ 1 53.0386 -0.12
55.0178 C3H3O+ 1 55.0178 -0.02
63.0229 C5H3+ 1 63.0229 -0.9
65.0385 C5H5+ 1 65.0386 -0.87
66.0337 C4H4N+ 1 66.0338 -1.14
66.0463 C5H6+ 1 66.0464 -1.39
68.9971 C3HO2+ 1 68.9971 -0.81
75.0227 C6H3+ 1 75.0229 -2.49
77.0384 C6H5+ 1 77.0386 -1.64
78.0337 C5H4N+ 1 78.0338 -1.87
78.0463 C6H6+ 1 78.0464 -1.43
79.054 C6H7+ 1 79.0542 -2.61
80.0494 C5H6N+ 1 80.0495 -0.57
81.0334 C5H5O+ 1 81.0335 -1.37
90.0338 C6H4N+ 1 90.0338 -0.28
91.0417 C6H5N+ 1 91.0417 0.1
91.0542 C7H7+ 1 91.0542 -0.51
92.0494 C6H6N+ 1 92.0495 -0.71
93.0447 C5H5N2+ 1 93.0447 0.06
93.0573 C6H7N+ 1 93.0573 -0.33
94.0413 C6H6O+ 1 94.0413 0.04
95.0491 C6H7O+ 1 95.0491 -0.54
98.9995 C5H4Cl+ 1 98.9996 -1.36
102.0337 C7H4N+ 1 102.0338 -0.94
104.0494 C7H6N+ 1 104.0495 -0.63
105.0335 C7H5O+ 1 105.0335 -0.39
105.0447 C6H5N2+ 1 105.0447 -0.61
106.0416 C4H9ClN+ 2 106.0418 -2.01
107.0604 C6H7N2+ 1 107.0604 -0.14
108.0442 C6H6NO+ 1 108.0444 -1.48
109.0647 C7H9O+ 1 109.0648 -0.65
112.0074 C6H5Cl+ 1 112.0074 -0.62
113.0027 C5H4ClN+ 2 113.0027 0.28
114.0105 C5H5ClN+ 2 114.0105 0.32
115.0538 C9H7+ 1 115.0542 -3.62
117.0446 C7H5N2+ 1 117.0447 -0.72
118.0525 C7H6N2+ 1 118.0525 -0.76
119.0603 C7H7N2+ 1 119.0604 -0.46
126.0104 C6H5ClN+ 2 126.0105 -0.58
127.0183 C6H6ClN+ 2 127.0183 0.09
128.0261 C6H7ClN+ 2 128.0262 -0.18
129.0446 C8H5N2+ 1 129.0447 -0.66
130.0402 C7H4N3+ 1 130.04 2.13
130.065 C9H8N+ 1 130.0651 -1.35
131.0604 C8H7N2+ 1 131.0604 -0.11
135.0552 C7H7N2O+ 1 135.0553 -0.81
138.0105 C7H5ClN+ 2 138.0105 -0.24
139.0057 C6H4ClN2+ 2 139.0058 -0.66
139.0539 C11H7+ 1 139.0542 -2.06
140.0261 C7H7ClN+ 2 140.0262 -0.52
140.0494 C10H6N+ 1 140.0495 -0.33
141.0214 C6H6ClN2+ 2 141.0214 -0.23
141.034 C7H8ClN+ 2 141.034 0.3
141.0699 C11H9+ 1 141.0699 0.31
145.0508 C7H5N4+ 1 145.0509 -0.29
146.0475 C8H6N2O+ 1 146.0475 -0.03
147.0552 C8H7N2O+ 1 147.0553 -0.61
148.0631 C8H8N2O+ 1 148.0631 -0.43
150.0426 C7H6N2O2+ 1 150.0424 1.74
152.0135 C7H5ClN2+ 2 152.0136 -0.84
152.062 C12H8+ 1 152.0621 -0.21
153.0213 C7H6ClN2+ 2 153.0214 -0.47
154.065 C11H8N+ 1 154.0651 -0.69
155.0372 C7H8ClN2+ 2 155.0371 1.15
155.0603 C10H7N2+ 1 155.0604 -0.35
155.0727 C11H9N+ 1 155.073 -1.55
163.0056 C8H4ClN2+ 2 163.0058 -1.18
164.0491 C12H6N+ 1 164.0495 -2.17
165.0214 C8H6ClN2+ 2 165.0214 -0.26
166.0651 C12H8N+ 1 166.0651 -0.4
167.0729 C12H9N+ 1 167.073 -0.36
168.0084 C7H5ClN2O+ 2 168.0085 -0.31
168.0682 C11H8N2+ 1 168.0682 -0.18
168.0806 C12H10N+ 1 168.0808 -1.11
169.0759 C11H9N2+ 1 169.076 -0.8
169.0886 C12H11N+ 1 169.0886 0.11
170.0841 C11H10N2+ 1 170.0838 1.3
178.0649 C13H8N+ 1 178.0651 -1.38
179.0603 C12H7N2+ 1 179.0604 -0.58
179.0728 C13H9N+ 1 179.073 -0.62
180.0688 C12H8N2+ 1 180.0682 3.28
180.0806 C13H10N+ 1 180.0808 -0.81
181.0162 C8H6ClN2O+ 2 181.0163 -0.48
181.0759 C12H9N2+ 1 181.076 -0.58
182.024 C8H7ClN2O+ 2 182.0241 -0.89
182.0838 C12H10N2+ 1 182.0838 -0.33
183.0319 C8H8ClN2O+ 2 183.032 -0.26
183.0916 C12H11N2+ 1 183.0917 -0.24
184.0757 C12H10NO+ 2 184.0757 0.11
190.0294 C10H7ClN2+ 2 190.0292 0.86
190.0415 C14H6O+ 2 190.0413 0.91
191.0598 C13H7N2+ 1 191.0604 -3.16
193.0762 C13H9N2+ 1 193.076 0.75
194.0839 C13H10N2+ 1 194.0838 0.31
195.0916 C13H11N2+ 1 195.0917 -0.23
196.0756 C13H10NO+ 2 196.0757 -0.61
196.0996 C13H12N2+ 1 196.0995 0.77
197.1072 C13H13N2+ 1 197.1073 -0.53
200.0258 C15H4O+ 2 200.0257 0.77
201.0337 C15H5O+ 2 201.0335 1.19
202.0294 C11H7ClN2+ 2 202.0292 0.9
202.0417 C12H9ClN+ 2 202.0418 -0.46
203.0369 C11H8ClN2+ 2 203.0371 -0.5
205.0763 C14H9N2+ 1 205.076 1.2
206.0838 C14H10N2+ 1 206.0838 -0.29
207.0917 C14H11N2+ 1 207.0917 0.07
208.063 C13H8N2O+ 1 208.0631 -0.55
209.0709 C13H9N2O+ 1 209.0709 -0.04
214.0417 C13H9ClN+ 2 214.0418 -0.72
215.037 C12H8ClN2+ 2 215.0371 -0.2
216.0449 C15H6NO+ 2 216.0444 2.22
217.0526 C12H10ClN2+ 2 217.0527 -0.33
218.0606 C12H11ClN2+ 2 218.0605 0.52
221.0707 C14H9N2O+ 1 221.0709 -1.13
222.0785 C14H10N2O+ 1 222.0788 -1.37
223.0865 C14H11N2O+ 1 223.0866 -0.27
224.0943 C14H12N2O+ 1 224.0944 -0.38
229.0287 C13H8ClNO+ 2 229.0289 -0.76
229.0524 C16H7NO+ 2 229.0522 0.98
230.0607 C13H11ClN2+ 2 230.0605 0.58
231.0683 C13H12ClN2+ 2 231.0684 -0.4
241.0528 C14H10ClN2+ 1 241.0527 0.36
243.0318 C16H5NO2+ 2 243.0315 1.15
244.0397 C13H9ClN2O+ 2 244.0398 -0.21
255.068 C15H12ClN2+ 1 255.0684 -1.42
257.0475 C14H10ClN2O+ 1 257.0476 -0.61
258.0552 C14H11ClN2O+ 1 258.0554 -0.9
259.0631 C14H12ClN2O+ 1 259.0633 -0.57
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
50.0151 826425.4 13
51.0229 1158735 19
53.0386 6181900 101
55.0178 292188.3 4
63.0229 338998.2 5
65.0385 1199770.6 19
66.0337 113913.2 1
66.0463 877908.6 14
68.9971 3295181.2 54
75.0227 127017.8 2
77.0384 11089365 182
78.0337 121403.9 1
78.0463 586063.3 9
79.054 92076.7 1
80.0494 86148.1 1
81.0334 676114.9 11
90.0338 3654428.2 60
91.0417 465217.7 7
91.0542 8409129 138
92.0494 2849413.8 46
93.0447 107849.7 1
93.0573 634719.8 10
94.0413 293624.9 4
95.0491 17882292 294
98.9995 804064.6 13
102.0337 76684.6 1
104.0494 1202702.6 19
105.0335 37054696 609
105.0447 12803654 210
106.0416 95385 1
107.0604 247874.9 4
108.0442 92641.6 1
109.0647 81653.7 1
112.0074 275095.3 4
113.0027 91062.6 1
114.0105 109277.9 1
115.0538 65164.5 1
117.0446 7380696.5 121
118.0525 16212398 266
119.0603 2524726 41
126.0104 2518811.8 41
127.0183 243030.4 3
128.0261 325512.8 5
129.0446 983588.5 16
130.0402 92167.4 1
130.065 69857.6 1
131.0604 103283 1
135.0552 1565666.9 25
138.0105 345898.8 5
139.0057 379622.2 6
139.0539 199379.8 3
140.0261 1214558 19
140.0494 195272.3 3
141.0214 695263 11
141.034 271678.6 4
141.0699 88806.4 1
145.0508 10109591 166
146.0475 1699135.8 27
147.0552 4444045 73
148.0631 666759 10
150.0426 94395.1 1
152.0135 264594.3 4
152.062 78867.9 1
153.0213 60709320 999
154.065 2849877.8 46
155.0372 214256.2 3
155.0603 82765.4 1
155.0727 288992.7 4
163.0056 100543 1
164.0491 132845.7 2
165.0214 1120946.4 18
166.0651 9140219 150
167.0729 14439420 237
168.0084 238192.7 3
168.0682 306516.7 5
168.0806 1259423.4 20
169.0759 292490 4
169.0886 304106.3 5
170.0841 115130.2 1
178.0649 370995.5 6
179.0603 656317.9 10
179.0728 1127004.1 18
180.0688 860836 14
180.0806 4396760 72
181.0162 6197684.5 101
181.0759 13421945 220
182.024 6356731 104
182.0838 6599598.5 108
183.0319 1678893.1 27
183.0916 220262.4 3
184.0757 89588.3 1
190.0294 276179.8 4
190.0415 64815.1 1
191.0598 236295.6 3
193.0762 214179.2 3
194.0839 653362.6 10
195.0916 38451864 632
196.0756 1576296.6 25
196.0996 477550.1 7
197.1072 67335.5 1
200.0258 924568.8 15
201.0337 270389.6 4
202.0294 271948.8 4
202.0417 1579970.5 25
203.0369 3104786.5 51
205.0763 738341 12
206.0838 216422.1 3
207.0917 6053270 99
208.063 1740012.4 28
209.0709 6280822 103
214.0417 1746531.1 28
215.037 35443596 583
216.0449 31211932 513
217.0526 3039922.2 50
218.0606 352826.2 5
221.0707 205317 3
222.0785 74332.1 1
223.0865 50240700 826
224.0943 48170624 792
229.0287 118238.3 1
229.0524 1221295.4 20
230.0607 682301.6 11
231.0683 312327.7 5
241.0528 72967.2 1
243.0318 1249948.6 20
244.0397 7289627.5 119
255.068 82489.5 1
257.0475 727824.4 11
258.0552 763772.3 12
259.0631 4074333.2 67
//
