ACCESSION: MSBNK-Eawag-EQ359308
RECORD_TITLE: Clobazam; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$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: splash10-016u-7900000000-bc29714be08b6ae4120b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.13
52.0181 C3H2N+ 1 52.0182 -1.45
52.0308 C4H4+ 1 52.0308 0.35
53.0021 C3HO+ 1 53.0022 -0.96
53.0386 C4H5+ 1 53.0386 -0.12
54.0464 C4H6+ 1 54.0464 -0.58
55.0178 C3H3O+ 1 55.0178 -0.75
61.0073 C5H+ 1 61.0073 0.06
61.9791 CHClN+ 1 61.9792 -1.34
62.015 C5H2+ 1 62.0151 -1.15
63.0229 C5H3+ 1 63.0229 -0.58
64.0181 C4H2N+ 1 64.0182 -0.71
64.0307 C5H4+ 1 64.0308 -1.27
65.0021 C4HO+ 1 65.0022 -1.09
65.0385 C5H5+ 1 65.0386 -0.72
66.0338 C4H4N+ 1 66.0338 -0.24
66.0464 C5H6+ 1 66.0464 -0.78
67.0416 C4H5N+ 1 67.0417 -0.75
67.0542 C5H7+ 1 67.0542 -0.4
68.997 C3HO2+ 1 68.9971 -0.95
72.9839 C3H2Cl+ 1 72.984 -1.15
74.015 C6H2+ 1 74.0151 -1.51
75.0228 C6H3+ 1 75.0229 -1.29
76.0181 C5H2N+ 1 76.0182 -1.26
76.0306 C6H4+ 1 76.0308 -2.39
77.0385 C6H5+ 1 77.0386 -1.38
78.0338 C5H4N+ 1 78.0338 -0.84
78.0463 C6H6+ 1 78.0464 -1.05
79.0416 C5H5N+ 1 79.0417 -0.26
79.0542 C6H7+ 1 79.0542 -0.34
80.0494 C5H6N+ 1 80.0495 -1.44
81.0334 C5H5O+ 1 81.0335 -0.63
84.9839 C4H2Cl+ 1 84.984 -0.52
86.9996 C4H4Cl+ 1 86.9996 -0.16
88.0306 C7H4+ 1 88.0308 -2.29
89.0385 C7H5+ 1 89.0386 -0.75
90.0338 C6H4N+ 1 90.0338 -0.17
91.0416 C6H5N+ 1 91.0417 -0.34
91.0542 C7H7+ 1 91.0542 -0.51
92.0494 C6H6N+ 1 92.0495 -0.6
93.0334 C6H5O+ 1 93.0335 -0.87
93.0573 C6H7N+ 1 93.0573 0.21
94.0413 C6H6O+ 1 94.0413 -0.49
95.0491 C6H7O+ 1 95.0491 -0.54
96.0443 C5H6NO+ 1 96.0444 -0.94
96.9839 C5H2Cl+ 1 96.984 -0.66
98.9995 C5H4Cl+ 1 98.9996 -0.65
100.0075 C5H5Cl+ 1 100.0074 0.71
100.0181 C7H2N+ 1 100.0182 -0.45
101.0384 C8H5+ 1 101.0386 -1.25
102.0337 C7H4N+ 1 102.0338 -0.94
102.0464 C8H6+ 1 102.0464 -0.21
103.029 C6H3N2+ 1 103.0291 -0.82
103.0417 C7H5N+ 1 103.0417 0.38
103.0542 C8H7+ 1 103.0542 -0.74
104.0494 C7H6N+ 1 104.0495 -0.73
105.0447 C6H5N2+ 1 105.0447 -0.42
106.0288 C6H4NO+ 2 106.0287 0.09
106.0417 C4H9ClN+ 2 106.0418 -0.97
108.0443 C6H6NO+ 2 108.0444 -0.37
110.0599 C6H8NO+ 1 110.06 -1.27
110.9995 C6H4Cl+ 1 110.9996 -0.67
111.9948 C5H3ClN+ 2 111.9949 -0.39
112.0074 C6H5Cl+ 1 112.0074 -0.62
113.0027 C5H4ClN+ 2 113.0027 -0.07
113.0384 C9H5+ 1 113.0386 -1.3
114.0105 C5H5ClN+ 2 114.0105 -0.47
114.0337 C8H4N+ 1 114.0338 -0.75
114.0464 C9H6+ 1 114.0464 -0.45
115.0541 C9H7+ 1 115.0542 -0.75
116.0368 C7H4N2+ 1 116.0369 -0.6
116.0494 C8H6N+ 1 116.0495 -0.31
117.0447 C7H5N2+ 1 117.0447 -0.64
117.0571 C8H7N+ 1 117.0573 -1.8
118.0525 C7H6N2+ 1 118.0525 -0.67
119.0603 C7H7N2+ 1 119.0604 -0.37
120.0442 C7H6NO+ 1 120.0444 -1.75
123.9949 C6H3ClN+ 2 123.9949 0.05
125.0027 C6H4ClN+ 2 125.0027 0.17
125.0385 C10H5+ 1 125.0386 -0.45
126.0105 C6H5ClN+ 2 126.0105 -0.18
126.0464 C10H6+ 1 126.0464 -0.41
127.0184 C6H6ClN+ 2 127.0183 0.56
127.0416 C9H5N+ 1 127.0417 -0.48
127.0542 C10H7+ 1 127.0542 -0.6
128.0494 C9H6N+ 1 128.0495 -0.59
128.0619 C10H8+ 1 128.0621 -0.87
129.0102 C6H6ClO+ 1 129.0102 -0.07
129.0446 C8H5N2+ 1 129.0447 -0.89
129.0572 C9H7N+ 1 129.0573 -0.78
130.0055 C5H5ClNO+ 2 130.0054 0.32
130.0399 C7H4N3+ 1 130.04 -0.33
130.0649 C9H8N+ 1 130.0651 -1.58
131.0603 C8H7N2+ 1 131.0604 -0.8
132.057 C9H8O+ 2 132.057 -0.12
133.0395 C7H5N2O+ 1 133.0396 -0.97
135.0552 C7H7N2O+ 1 135.0553 -0.59
135.9948 C7H3ClN+ 2 135.9949 -0.1
137.0027 C7H4ClN+ 2 137.0027 0.45
137.0385 C11H5+ 1 137.0386 -0.27
138.0105 C7H5ClN+ 2 138.0105 0.19
138.0461 C11H6+ 1 138.0464 -1.9
139.0057 C6H4ClN2+ 2 139.0058 -0.74
139.0542 C11H7+ 1 139.0542 -0.48
139.9897 C6H3ClNO+ 2 139.9898 -0.84
140.0494 C10H6N+ 1 140.0495 -0.54
140.0616 C11H8+ 1 140.0621 -2.94
141.0214 C6H6ClN2+ 2 141.0214 -0.23
141.0572 C10H7N+ 1 141.0573 -0.43
141.0698 C11H9+ 1 141.0699 -0.83
142.0526 C9H6N2+ 1 142.0525 0.71
143.0489 C10H7O+ 1 143.0491 -1.76
143.0606 C9H7N2+ 1 143.0604 1.3
144.0444 C9H6NO+ 2 144.0444 0
145.0508 C7H5N4+ 1 145.0509 -0.36
145.0648 C10H9O+ 2 145.0648 -0.22
146.06 C9H8NO+ 2 146.06 -0.28
147.0553 C8H7N2O+ 1 147.0553 -0.2
148.0632 C8H8N2O+ 1 148.0631 0.85
150.0418 C7H6N2O2+ 1 150.0424 -3.79
151.0419 C11H5N+ 1 151.0417 1.32
151.0542 C12H7+ 1 151.0542 -0.11
152.0135 C7H5ClN2+ 2 152.0136 -0.44
152.0494 C11H6N+ 1 152.0495 -0.37
152.062 C12H8+ 1 152.0621 -0.6
153.0213 C7H6ClN2+ 2 153.0214 -0.41
153.0447 C10H5N2+ 1 153.0447 -0.42
153.0573 C11H7N+ 1 153.0573 -0.33
154.0651 C11H8N+ 1 154.0651 -0.49
155.0603 C10H7N2+ 1 155.0604 -0.55
156.0681 C10H8N2+ 1 156.0682 -0.51
157.052 C10H7NO+ 2 157.0522 -1.31
162.0105 C9H5ClN+ 2 162.0105 0.04
163.0054 C11HNO+ 2 163.0053 1.13
164.0007 C10N2O+ 1 164.0005 1.19
164.0494 C12H6N+ 1 164.0495 -0.46
165.0213 C8H6ClN2+ 2 165.0214 -0.92
165.0451 C11H5N2+ 1 165.0447 2.15
165.0572 C12H7N+ 1 165.0573 -0.61
166.0651 C12H8N+ 1 166.0651 -0.21
167.0729 C12H9N+ 1 167.073 -0.36
168.0682 C11H8N2+ 1 168.0682 -0.12
168.0803 C12H10N+ 1 168.0808 -2.95
169.0648 C12H9O+ 2 169.0648 -0.24
169.0759 C11H9N2+ 1 169.076 -0.5
170.06 C11H8NO+ 2 170.06 -0.47
171.0553 C10H7N2O+ 1 171.0553 -0.05
174.0104 C10H5ClN+ 2 174.0105 -0.42
177.0573 C13H7N+ 1 177.0573 0
178.053 C12H6N2+ 1 178.0525 2.53
178.0651 C13H8N+ 1 178.0651 -0.2
179.0603 C12H7N2+ 1 179.0604 -0.42
180.0681 C12H8N2+ 1 180.0682 -0.55
181.0161 C8H6ClN2O+ 2 181.0163 -1.2
181.0759 C12H9N2+ 1 181.076 -0.69
182.06 C12H8NO+ 2 182.06 -0.44
182.0838 C12H10N2+ 1 182.0838 -0.33
184.0753 C12H10NO+ 2 184.0757 -1.96
188.0261 C11H7ClN+ 2 188.0262 -0.18
189.0211 C13H3NO+ 2 189.0209 0.98
191.0372 C10H8ClN2+ 2 191.0371 0.88
191.0596 C13H7N2+ 1 191.0604 -4.11
192.0684 C13H8N2+ 1 192.0682 0.78
193.076 C13H9N2+ 1 193.076 -0.28
194.0838 C13H10N2+ 1 194.0838 -0.41
195.0916 C13H11N2+ 1 195.0917 -0.38
196.0756 C13H10NO+ 2 196.0757 -0.41
197.0707 C12H9N2O+ 1 197.0709 -1.42
202.029 C11H7ClN2+ 2 202.0292 -1.13
205.0761 C14H9N2+ 1 205.076 0.51
206.0836 C14H10N2+ 1 206.0838 -1.21
208.0631 C13H8N2O+ 1 208.0631 -0.16
212.0581 C12H8N2O2+ 1 212.058 0.19
215.037 C12H8ClN2+ 2 215.0371 -0.34
216.045 C15H6NO+ 2 216.0444 2.87
223.0868 C14H11N2O+ 1 223.0866 0.85
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
50.0151 9379580 426
51.0229 5967281 271
52.0181 451128.2 20
52.0308 70937.3 3
53.0021 800223.5 36
53.0386 6938006 315
54.0464 271304.8 12
55.0178 509014.6 23
61.0073 121116.6 5
61.9791 201950.9 9
62.015 850618.3 38
63.0229 11249015 511
64.0181 1691201.6 76
64.0307 1241247.9 56
65.0021 821825.4 37
65.0385 15303511 695
66.0338 213797.8 9
66.0464 3164225 143
67.0416 206881 9
67.0542 82591.3 3
68.997 3610659.8 164
72.9839 2893919.2 131
74.015 892087.9 40
75.0228 5029099.5 228
76.0181 1734164.4 78
76.0306 333084.2 15
77.0385 16912346 768
78.0338 2299003.2 104
78.0463 743097.2 33
79.0416 113079.2 5
79.0542 64342.2 2
80.0494 300407.5 13
81.0334 1732840.6 78
84.9839 688882.4 31
86.9996 970609.5 44
88.0306 61558 2
89.0385 979104.2 44
90.0338 21865994 993
91.0416 12434235 565
91.0542 2264381.2 102
92.0494 6781338 308
93.0334 68124 3
93.0573 887054.8 40
94.0413 271119.6 12
95.0491 20462740 929
96.0443 315405.6 14
96.9839 89351.4 4
98.9995 7574253 344
100.0075 105086.9 4
100.0181 843963.1 38
101.0384 192714.7 8
102.0337 1182772.9 53
102.0464 208647.3 9
103.029 408858.2 18
103.0417 224184.3 10
103.0542 406891.5 18
104.0494 959552.9 43
105.0447 15142488 688
106.0288 127303.1 5
106.0417 115094.1 5
108.0443 630619.1 28
110.0599 85431.3 3
110.9995 544868.8 24
111.9948 838422.3 38
112.0074 214269.9 9
113.0027 107659.1 4
113.0384 695360.9 31
114.0105 1696590.4 77
114.0337 123581.8 5
114.0464 224721.8 10
115.0541 2084755.6 94
116.0368 68799.1 3
116.0494 432633.8 19
117.0447 6300757 286
117.0571 544501.6 24
118.0525 20919956 950
119.0603 4129648.5 187
120.0442 419537.3 19
123.9949 600577.2 27
125.0027 720610.9 32
125.0385 1063347.5 48
126.0105 1458197.1 66
126.0464 1005995.7 45
127.0184 98279.5 4
127.0416 462320.5 21
127.0542 1878582.6 85
128.0494 3429833 155
128.0619 241423.5 10
129.0102 653454.3 29
129.0446 2244498.5 101
129.0572 650906.3 29
130.0055 207593.2 9
130.0399 2256537.5 102
130.0649 392929.2 17
131.0603 246266.1 11
132.057 52873.5 2
133.0395 87271.3 3
135.0552 485278.6 22
135.9948 116694.4 5
137.0027 126223.3 5
137.0385 117835 5
138.0105 491742.8 22
138.0461 113992.3 5
139.0057 2153251.2 97
139.0542 6325266 287
139.9897 1197729.6 54
140.0494 6092690.5 276
140.0616 819289.1 37
141.0214 242186.7 11
141.0572 335313.7 15
141.0698 420515.9 19
142.0526 241212.4 10
143.0489 200645.9 9
143.0606 100468.5 4
144.0444 67353.6 3
145.0508 3209381.8 145
145.0648 1191779.6 54
146.06 1370292.6 62
147.0553 755260.6 34
148.0632 61391.5 2
150.0418 605723.6 27
151.0419 94165.3 4
151.0542 589068.6 26
152.0135 290198.3 13
152.0494 2311584.2 105
152.062 1398366.6 63
153.0213 7497972.5 340
153.0447 1327014.4 60
153.0573 3451650.8 156
154.0651 5527311.5 251
155.0603 3819414.2 173
156.0681 235450.9 10
157.052 74208.7 3
162.0105 87164.4 3
163.0054 738921.1 33
164.0007 439001.1 19
164.0494 864343.3 39
165.0213 496487.6 22
165.0451 94479.9 4
165.0572 289167.6 13
166.0651 8621106 391
167.0729 10294633 467
168.0682 1706469.1 77
168.0803 588650 26
169.0648 875120.1 39
169.0759 225915.3 10
170.06 2688601.5 122
171.0553 955330.6 43
174.0104 69242.6 3
177.0573 619407.8 28
178.053 78721.9 3
178.0651 1376293.9 62
179.0603 21983948 999
180.0567 1050244.875 47
180.0681 15958272 725
180.0797 1588064.75 72
181.0161 727045.1 33
181.0759 5371014.5 244
182.06 207290.5 9
182.0838 283827.3 12
184.0753 59722.8 2
188.0261 253139.8 11
189.0211 75243 3
191.0372 77170.4 3
191.0596 48957.5 2
192.0684 389428.2 17
193.076 1680999.9 76
194.0838 1171131 53
195.0916 2304063.5 104
196.0756 52393.1 2
197.0707 417504.6 18
202.029 196753.4 8
205.0761 366934.1 16
206.0836 196246.7 8
208.0631 362739.3 16
212.0581 312866.8 14
214.0288 289461.2813 13
215.037 11590588 526
216.045 279831.8 12
223.0868 97339.2 4
//
