ACCESSION: MSBNK-Eawag-EQ359309
RECORD_TITLE: Clobazam; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$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: splash10-0hi6-9600000000-7c6a3974d95a0015757e
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
52.0182 C3H2N+ 1 52.0182 -0.3
52.0307 C4H4+ 1 52.0308 -0.61
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 -0.12
54.0464 C4H6+ 1 54.0464 -0.4
55.0178 C3H3O+ 1 55.0178 -0.38
61.0072 C5H+ 1 61.0073 -0.43
61.9792 CHClN+ 1 61.9792 0.11
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 -0.58
64.0181 C4H2N+ 1 64.0182 -0.71
64.0307 C5H4+ 1 64.0308 -0.65
65.0022 C4HO+ 1 65.0022 -0.63
65.0385 C5H5+ 1 65.0386 -0.72
66.0338 C4H4N+ 1 66.0338 -0.99
66.0464 C5H6+ 1 66.0464 -0.78
67.0416 C4H5N+ 1 67.0417 -0.16
67.0543 C5H7+ 1 67.0542 1.24
68.9971 C3HO2+ 1 68.9971 -0.66
72.9839 C3H2Cl+ 1 72.984 -0.88
74.015 C6H2+ 1 74.0151 -1.1
75.0228 C6H3+ 1 75.0229 -1.15
76.0181 C5H2N+ 1 76.0182 -1.26
76.0306 C6H4+ 1 76.0308 -1.6
77.0385 C6H5+ 1 77.0386 -1.38
78.0338 C5H4N+ 1 78.0338 -0.71
78.0463 C6H6+ 1 78.0464 -1.43
79.0415 C5H5N+ 1 79.0417 -1.91
80.0495 C5H6N+ 1 80.0495 0.18
81.0334 C5H5O+ 1 81.0335 -1
84.9839 C4H2Cl+ 1 84.984 -0.52
86.9995 C4H4Cl+ 1 86.9996 -0.74
88.0307 C7H4+ 1 88.0308 -0.59
89.0385 C7H5+ 1 89.0386 -0.97
90.0338 C6H4N+ 1 90.0338 -0.17
91.0416 C6H5N+ 1 91.0417 -0.45
91.0542 C7H7+ 1 91.0542 -0.51
92.0494 C6H6N+ 1 92.0495 -0.71
93.0572 C6H7N+ 1 93.0573 -1.3
94.0413 C6H6O+ 1 94.0413 -0.17
95.0491 C6H7O+ 1 95.0491 -0.54
96.0443 C5H6NO+ 1 96.0444 -0.63
96.9839 C5H2Cl+ 1 96.984 -0.97
98.9995 C5H4Cl+ 1 98.9996 -0.65
100.0181 C7H2N+ 1 100.0182 -0.95
101.0384 C8H5+ 1 101.0386 -1.25
102.0338 C7H4N+ 1 102.0338 -0.45
102.0464 C8H6+ 1 102.0464 0.08
103.0289 C6H3N2+ 1 103.0291 -1.4
103.0415 C7H5N+ 1 103.0417 -1.07
103.0542 C8H7+ 1 103.0542 -0.74
104.0493 C7H6N+ 1 104.0495 -2.17
105.0447 C6H5N2+ 1 105.0447 -0.52
106.0286 C6H4NO+ 1 106.0287 -0.85
106.0418 C4H9ClN+ 2 106.0418 0.35
108.0443 C6H6NO+ 1 108.0444 -0.65
109.0646 C7H9O+ 1 109.0648 -1.94
110.0599 C6H8NO+ 1 110.06 -1.46
110.9995 C6H4Cl+ 1 110.9996 -1.03
111.9947 C5H3ClN+ 2 111.9949 -1.55
112.0074 C6H5Cl+ 1 112.0074 -0.44
113.0385 C9H5+ 1 113.0386 -1.03
114.0104 C5H5ClN+ 2 114.0105 -1.08
114.0338 C8H4N+ 1 114.0338 -0.49
114.0463 C9H6+ 1 114.0464 -0.54
115.0542 C9H7+ 1 115.0542 -0.58
116.0368 C7H4N2+ 1 116.0369 -0.69
116.0493 C8H6N+ 1 116.0495 -1.43
117.0447 C7H5N2+ 1 117.0447 -0.64
117.0571 C8H7N+ 1 117.0573 -1.8
118.0525 C7H6N2+ 1 118.0525 -0.76
119.0603 C7H7N2+ 1 119.0604 -0.29
120.0442 C7H6NO+ 1 120.0444 -1.5
123.995 C6H3ClN+ 1 123.9949 1.1
125.0027 C6H4ClN+ 2 125.0027 -0.15
125.0385 C10H5+ 1 125.0386 -0.29
126.0105 C6H5ClN+ 2 126.0105 -0.34
126.0464 C10H6+ 1 126.0464 -0.41
127.0416 C9H5N+ 1 127.0417 -0.79
127.0541 C10H7+ 1 127.0542 -0.68
128.0494 C9H6N+ 1 128.0495 -0.67
128.062 C10H8+ 1 128.0621 -0.01
129.01 C6H6ClO+ 1 129.0102 -1.39
129.0446 C8H5N2+ 1 129.0447 -0.73
129.0573 C9H7N+ 1 129.0573 -0.39
130.0055 C5H5ClNO+ 2 130.0054 0.32
130.0399 C7H4N3+ 1 130.04 -0.49
132.0567 C9H8O+ 1 132.057 -2.32
133.0395 C7H5N2O+ 1 133.0396 -1.35
135.995 C7H3ClN+ 2 135.9949 0.93
137.0026 C7H4ClN+ 2 137.0027 -0.64
137.0385 C11H5+ 1 137.0386 -0.49
138.0104 C7H5ClN+ 2 138.0105 -0.46
138.0463 C11H6+ 1 138.0464 -0.52
139.0057 C6H4ClN2+ 2 139.0058 -0.38
139.0541 C11H7+ 1 139.0542 -0.62
139.9896 C6H3ClNO+ 2 139.9898 -1.2
140.0494 C10H6N+ 1 140.0495 -0.68
140.0615 C11H8+ 1 140.0621 -3.94
141.0572 C10H7N+ 1 141.0573 -0.93
141.0699 C11H9+ 1 141.0699 -0.19
142.0525 C9H6N2+ 1 142.0525 -0.42
143.0491 C10H7O+ 2 143.0491 -0.5
144.0441 C9H6NO+ 1 144.0444 -1.74
145.0508 C7H5N4+ 1 145.0509 -0.57
145.0648 C10H9O+ 2 145.0648 -0.28
146.06 C9H8NO+ 2 146.06 -0.55
147.0553 C8H7N2O+ 1 147.0553 -0.06
150.0469 C12H6+ 1 150.0464 2.99
151.0416 C11H5N+ 1 151.0417 -0.4
151.0541 C12H7+ 1 151.0542 -1.04
152.0494 C11H6N+ 1 152.0495 -0.37
152.062 C12H8+ 1 152.0621 -0.27
153.0214 C7H6ClN2+ 2 153.0214 -0.28
153.0446 C10H5N2+ 1 153.0447 -0.55
153.0572 C11H7N+ 1 153.0573 -0.53
154.0651 C11H8N+ 1 154.0651 -0.49
155.0603 C10H7N2+ 1 155.0604 -0.74
157.0523 C10H7NO+ 2 157.0522 0.28
163.0054 C11HNO+ 2 163.0053 0.83
164.0008 C10N2O+ 1 164.0005 1.99
164.0494 C12H6N+ 1 164.0495 -0.64
165.0218 C8H6ClN2+ 1 165.0214 2.65
165.0445 C11H5N2+ 1 165.0447 -1.18
165.057 C12H7N+ 1 165.0573 -1.7
166.0651 C12H8N+ 1 166.0651 -0.28
167.0729 C12H9N+ 1 167.073 -0.42
168.068 C11H8N2+ 1 168.0682 -1.01
169.0647 C12H9O+ 2 169.0648 -0.48
170.06 C11H8NO+ 2 170.06 -0.24
171.0553 C10H7N2O+ 1 171.0553 0.3
177.0571 C13H7N+ 1 177.0573 -1.08
178.0523 C12H6N2+ 1 178.0525 -1.46
178.065 C13H8N+ 1 178.0651 -0.54
179.0603 C12H7N2+ 1 179.0604 -0.47
180.0681 C12H8N2+ 1 180.0682 -0.78
180.0806 C13H10N+ 1 180.0808 -0.92
181.0162 C8H6ClN2O+ 2 181.0163 -0.59
181.0758 C12H9N2+ 1 181.076 -1.24
192.0682 C13H8N2+ 1 192.0682 0
193.0762 C13H9N2+ 1 193.076 0.8
194.0837 C13H10N2+ 1 194.0838 -0.82
195.0912 C13H11N2+ 1 195.0917 -2.59
197.0703 C12H9N2O+ 1 197.0709 -3.04
212.0577 C12H8N2O2+ 1 212.058 -1.65
214.0291 C12H7ClN2+ 2 214.0292 -0.64
215.0369 C12H8ClN2+ 2 215.0371 -0.76
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
50.0151 12843644 782
51.0229 10509767 640
52.0182 807483.5 49
52.0307 247914.4 15
53.0022 1053044.8 64
53.0386 4017781.8 244
54.0464 418121.8 25
55.0178 384915 23
61.0072 346950.2 21
61.9792 542220.6 33
62.0151 1915051.4 116
63.0229 16398743 999
64.0181 3168174 193
64.0307 2541887.8 154
65.0022 1306817.6 79
65.0259 836042.75 50
65.0385 12146588 739
66.01 246535.9531 15
66.0338 257491.3 15
66.0464 2056456.2 125
67.0416 183919 11
67.0543 71700.7 4
68.9971 2501907.5 152
72.9839 5750584 350
74.015 3027591.5 184
75.0228 9284454 565
76.0181 4492591 273
76.0306 869740.5 52
77.0385 9591105 584
78.0338 2087800.6 127
78.0463 694382.2 42
79.0415 54455.5 3
80.0495 100647.7 6
81.0334 730051.6 44
84.9839 916039.3 55
86.9995 779921.6 47
87.0228 371551.9688 22
88.0181 214352.2188 13
88.0307 323544.4 19
89.0385 2301163.8 140
90.0338 12099952 737
91.0416 11731247 714
91.0542 950016.2 57
92.0494 2050967.1 124
93.0572 442814.2 26
94.0413 257609.5 15
95.0491 10443100 636
96.0443 345148.3 21
96.9839 191081.7 11
98.9995 4610762 280
99.0102 306952.2188 18
99.0229 876575.25 53
100.0181 1950468 118
101.0384 429635.8 26
102.0338 1803142 109
102.0464 988584.6 60
103.0289 338925.6 20
103.0415 596771.8 36
103.0542 297953.9 18
104.0493 399104.5 24
105.0447 8505901 518
106.0286 97901.6 5
106.0418 49960.7 3
108.0443 366661 22
109.0646 49216.6 2
110.0599 63846.1 3
110.9995 374294.3 22
111.9947 605429.2 36
112.0074 68020.7 4
113.0385 2117294.5 128
114.0104 766259.6 46
114.0338 628258.9 38
114.0463 311289.6 18
115.0542 2503549.8 152
116.0368 71221.1 4
116.0493 466635.3 28
117.0447 2503802 152
117.0571 360246 21
118.0525 10015938 610
119.0491 274177.875 16
119.0603 1149423.4 70
120.0442 418684.7 25
123.995 343711.6 20
125.0027 277614.3 16
125.0385 2116795.5 128
126.0105 499518.7 30
126.0336 237514.9219 14
126.0464 2937710.5 178
127.0416 1011243.4 61
127.0541 1612705 98
128.0494 2689867.5 163
128.062 226788.8 13
129.01 401261.2 24
129.0446 2331620.2 142
129.0573 484712.1 29
130.0055 200748.2 12
130.0399 2352857.2 143
132.0567 103382.9 6
133.0395 60500.2 3
135.995 182765.6 11
137.0026 64837.6 3
137.0385 311770.9 18
138.0104 237810.8 14
138.0463 249624.2 15
139.0057 1332843.9 81
139.0541 6829893.5 416
139.9896 453384.4 27
140.0494 5619613 342
140.0615 492476.6 30
141.0572 194584 11
141.0699 96876.9 5
142.0525 268986.6 16
143.0491 319127 19
144.0441 89870.3 5
145.0508 687833.6 41
145.0648 847836.2 51
146.06 855101.5 52
147.0553 181572.6 11
150.0469 604153.6 36
151.0416 353704.4 21
151.0541 213482.3 13
152.0494 2349048 143
152.062 915732.2 55
153.0214 1242173.9 75
153.0446 1467161.1 89
153.0572 2913740.2 177
154.04 466472.8125 28
154.0523 211615.0938 12
154.0651 1626714 99
155.0603 2260750.8 137
157.0523 57420.5 3
163.0054 253515.1 15
164.0008 366607.5 22
164.0494 691314.9 42
165.0218 75270.3 4
165.0445 68877 4
165.057 232439.1 14
166.0651 4303468.5 262
167.0604 244402.9375 14
167.0729 2473953.8 150
168.068 384684.2 23
169.0647 693005.7 42
170.06 2612975 159
171.0553 458698.8 27
177.0571 472887.4 28
178.0523 206419 12
178.065 559622.6 34
179.0603 13023793 793
180.056 864998.9375 52
180.0681 3505922.5 213
180.0806 240984.8 14
181.0162 61165.3 3
181.0758 1066830.6 64
192.0682 413481.4 25
193.0762 602205.6 36
194.0837 89729.2 5
195.0912 50453.2 3
197.0703 56201.6 3
212.0577 55262.8 3
214.0291 81626.5 4
215.0369 805461.3 49
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