ACCESSION: MSBNK-Eawag-EQ359305
RECORD_TITLE: Clobazam; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-05fr-0590000000-51f4fa0445c2d047ef6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0228 C4H3+ 1 51.0229 -2.09
53.0386 C4H5+ 1 53.0386 -0.31
65.0385 C5H5+ 1 65.0386 -1.48
68.997 C3HO2+ 1 68.9971 -0.95
77.0384 C6H5+ 1 77.0386 -2.29
78.0463 C6H6+ 1 78.0464 -1.69
81.0334 C5H5O+ 1 81.0335 -1.13
90.0337 C6H4N+ 1 90.0338 -1.28
91.0542 C7H7+ 1 91.0542 -0.51
92.0492 C6H6N+ 1 92.0495 -2.56
93.0572 C6H7N+ 1 93.0573 -0.54
95.0491 C6H7O+ 1 95.0491 -0.54
98.9995 C5H4Cl+ 1 98.9996 -0.85
104.0493 C7H6N+ 1 104.0495 -1.88
105.0334 C7H5O+ 1 105.0335 -0.58
105.0447 C6H5N2+ 1 105.0447 -0.71
112.0075 C6H5Cl+ 1 112.0074 0.27
117.0446 C7H5N2+ 1 117.0447 -1.15
117.0572 C8H7N+ 1 117.0573 -0.43
118.0524 C7H6N2+ 1 118.0525 -0.84
119.0603 C7H7N2+ 1 119.0604 -0.46
126.0104 C6H5ClN+ 2 126.0105 -0.66
128.0261 C6H7ClN+ 2 128.0262 -0.18
135.055 C7H7N2O+ 1 135.0553 -1.99
140.0261 C7H7ClN+ 2 140.0262 -0.31
141.034 C7H8ClN+ 2 141.034 -0.06
145.0508 C7H5N4+ 1 145.0509 -0.36
146.0474 C8H6N2O+ 1 146.0475 -0.23
147.0552 C8H7N2O+ 1 147.0553 -0.68
148.0629 C8H8N2O+ 1 148.0631 -1.58
153.0213 C7H6ClN2+ 2 153.0214 -0.47
154.0646 C11H8N+ 1 154.0651 -3.15
165.0213 C8H6ClN2+ 2 165.0214 -0.44
166.0651 C12H8N+ 1 166.0651 -0.21
167.0729 C12H9N+ 1 167.073 -0.42
168.0806 C12H10N+ 1 168.0808 -1.05
179.0731 C13H9N+ 1 179.073 0.67
180.0806 C13H10N+ 1 180.0808 -0.7
181.0162 C8H6ClN2O+ 2 181.0163 -0.48
181.0759 C12H9N2+ 1 181.076 -0.52
182.024 C8H7ClN2O+ 2 182.0241 -0.72
182.0838 C12H10N2+ 1 182.0838 -0.11
183.0319 C8H8ClN2O+ 2 183.032 -0.37
194.0837 C13H10N2+ 1 194.0838 -0.67
195.0916 C13H11N2+ 1 195.0917 -0.28
196.0755 C13H10NO+ 2 196.0757 -1.02
196.0997 C13H12N2+ 1 196.0995 0.92
200.0259 C15H4O+ 2 200.0257 1.17
202.0416 C12H9ClN+ 2 202.0418 -0.91
203.0369 C11H8ClN2+ 2 203.0371 -0.7
207.0917 C14H11N2+ 1 207.0917 0.07
208.0628 C13H8N2O+ 1 208.0631 -1.27
209.0709 C13H9N2O+ 1 209.0709 -0.14
214.0417 C13H9ClN+ 2 214.0418 -0.72
215.037 C12H8ClN2+ 2 215.0371 -0.24
216.0449 C15H6NO+ 2 216.0444 2.31
217.0528 C12H10ClN2+ 2 217.0527 0.22
218.0603 C12H11ClN2+ 2 218.0605 -1.09
223.0865 C14H11N2O+ 1 223.0866 -0.22
224.0943 C14H12N2O+ 1 224.0944 -0.6
228.0211 C13H7ClNO+ 2 228.0211 0.32
229.052 C16H7NO+ 2 229.0522 -0.98
231.0687 C13H12ClN2+ 2 231.0684 1.72
241.0525 C14H10ClN2+ 1 241.0527 -0.84
243.0317 C16H5NO2+ 2 243.0315 0.91
244.0397 C13H9ClN2O+ 2 244.0398 -0.3
257.0471 C14H10ClN2O+ 1 257.0476 -2.05
258.0553 C14H11ClN2O+ 1 258.0554 -0.43
259.0632 C14H12ClN2O+ 1 259.0633 -0.45
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
50.0151 323297.9 2
51.0228 677084.9 4
53.0386 2490278.5 17
65.0385 221043.9 1
68.997 2351807.2 16
77.0384 6050097 41
78.0463 262817.3 1
81.0334 350113 2
90.0337 431971.1 2
91.0542 4854969 33
92.0492 499043.8 3
93.0572 335358.8 2
95.0491 7510910 51
98.9995 230150.8 1
104.0493 521843.9 3
105.0334 55164912 380
105.0447 5303493.5 36
112.0075 205286.8 1
117.0446 1642635.8 11
117.0572 234826.2 1
118.0524 6009670 41
119.0603 798560.9 5
126.0104 936449.4 6
128.0261 420936.5 2
135.055 612546.9 4
140.0261 1437029 9
141.034 490378.7 3
145.0508 4136532.8 28
146.0474 1614753.4 11
147.0552 2482076.5 17
148.0629 231813.5 1
153.0213 57871652 399
154.0646 403178.3 2
165.0213 363366.4 2
166.0651 2561958 17
167.0729 6377787 44
168.0806 539451.9 3
179.0731 689551.2 4
180.0806 2235467 15
181.0162 12710966 87
181.0759 4917724.5 33
182.024 7417986 51
182.0838 8120719.5 56
183.0319 2320044.8 16
194.0837 262742.2 1
195.0916 16434597 113
196.0755 1515529.9 10
196.0997 851432.9 5
200.0259 904819.7 6
202.0416 2676951.5 18
203.0369 2777300 19
207.0917 4490490.5 30
208.0628 682684.8 4
209.0709 5348674.5 36
214.0417 2047075.2 14
215.037 11980746 82
216.0449 35669148 246
217.0528 4166752.8 28
218.0603 1864867 12
223.0865 40072640 276
224.0943 144730944 999
228.0211 451274.2 3
229.052 669659.6 4
231.0687 717498.8 4
241.0525 263609.9 1
243.0317 725301.6 5
244.0397 17159498 118
257.0471 560966.9 3
258.0553 1086240.6 7
259.0632 43515228 300
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