ACCESSION: MSBNK-Eawag-EQ360808
RECORD_TITLE: Nordiazepam; 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 3608
CH$NAME: Nordiazepam
CH$NAME: Nordazepam (1-Demethyldiazepam)
CH$NAME: 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClN2O
CH$EXACT_MASS: 270.05599
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
CH$LINK: CAS
1088-11-5
CH$LINK: CHEBI
111762
CH$LINK: KEGG
C07486
CH$LINK: PUBCHEM
CID:2997
CH$LINK: INCHIKEY
AKPLHCDWDRPJGD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2890
CH$LINK: COMPTOX
DTXSID2049000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.0623
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0633
MS$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: splash10-0ufr-7900000000-d4ef23e43b78528b7c96
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 -0.72
52.0181 C3H2N+ 1 52.0182 -2.22
52.0307 C4H4+ 1 52.0308 -0.99
53.0021 C3HO+ 1 53.0022 -0.96
53.0385 C4H5+ 1 53.0386 -0.69
53.9973 C2NO+ 1 53.9974 -1.67
54.0338 C3H4N+ 1 54.0338 -1.03
55.0177 C3H3O+ 1 55.0178 -1.66
61.0071 C5H+ 1 61.0073 -2.4
61.9792 CHClN+ 1 61.9792 -0.53
62.015 C5H2+ 1 62.0151 -1.48
63.0229 C5H3+ 1 63.0229 -1.06
63.9948 CH3ClN+ 1 63.9949 -1.46
64.0181 C4H2N+ 1 64.0182 -1.18
64.0307 C5H4+ 1 64.0308 -1.43
65.0385 C5H5+ 1 65.0386 -1.02
66.0338 C4H4N+ 1 66.0338 -0.84
66.0463 C5H6+ 1 66.0464 -1.24
67.0417 C4H5N+ 1 67.0417 0.44
67.0541 C5H7+ 1 67.0542 -1.44
67.9892 C3O2+ 1 67.9893 -1.33
72.9839 C3H2Cl+ 1 72.984 -1.43
74.015 C6H2+ 1 74.0151 -1.64
75.0228 C6H3+ 1 75.0229 -1.69
76.0181 C5H2N+ 1 76.0182 -1.65
76.0306 C6H4+ 1 76.0308 -1.73
77.0384 C6H5+ 1 77.0386 -1.9
78.0337 C5H4N+ 1 78.0338 -1.1
78.0463 C6H6+ 1 78.0464 -1.3
79.0178 C5H3O+ 1 79.0178 -1.03
79.0415 C5H5N+ 1 79.0417 -1.53
79.0541 C6H7+ 1 79.0542 -1.85
80.0494 C5H6N+ 1 80.0495 -1.32
81.0334 C5H5O+ 1 81.0335 -1
84.9838 C4H2Cl+ 1 84.984 -1.46
86.0149 C7H2+ 1 86.0151 -2.69
86.9995 C4H4Cl+ 1 86.9996 -0.85
87.0103 C6HN+ 1 87.0104 -0.81
87.0229 C7H3+ 1 87.0229 -0.76
87.9948 C3H3ClN+ 2 87.9949 -0.72
88.0181 C6H2N+ 1 88.0182 -1.2
88.0306 C7H4+ 1 88.0308 -1.72
89.0385 C7H5+ 1 89.0386 -1.08
90.0338 C6H4N+ 1 90.0338 -0.62
90.0464 C7H6+ 1 90.0464 -0.46
91.0542 C7H7+ 1 91.0542 -0.84
92.0256 C6H4O+ 1 92.0257 -0.72
92.0494 C6H6N+ 1 92.0495 -1.15
93.0335 C6H5O+ 1 93.0335 -0.34
94.0412 C6H6O+ 1 94.0413 -0.92
95.0491 C6H7O+ 1 95.0491 -0.85
96.0443 C5H6NO+ 1 96.0444 -1.25
96.9839 C5H2Cl+ 1 96.984 -0.97
97.9791 C4HClN+ 1 97.9792 -0.64
98.0149 C8H2+ 1 98.0151 -2.16
98.9995 C5H4Cl+ 1 98.9996 -1.46
99.0102 C7HN+ 1 99.0104 -1.82
99.0228 C8H3+ 1 99.0229 -1.38
100.0073 C5H5Cl+ 1 100.0074 -1.59
100.0181 C7H2N+ 1 100.0182 -1.25
101.0026 C4H4ClN+ 2 101.0027 -0.58
101.0385 C8H5+ 1 101.0386 -0.96
102.0337 C7H4N+ 1 102.0338 -0.94
102.0463 C8H6+ 1 102.0464 -1.29
103.0416 C7H5N+ 1 103.0417 -0.98
104.0494 C7H6N+ 1 104.0495 -1.21
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0572 C7H7N+ 1 105.0573 -1.15
108.9839 C6H2Cl+ 1 108.984 -0.5
109.0648 C7H9O+ 2 109.0648 -0.2
110.0599 C6H8NO+ 1 110.06 -1
110.9995 C6H4Cl+ 1 110.9996 -1.12
111.0312 C5H5NO2+ 1 111.0315 -2.25
111.0439 C6H7O2+ 1 111.0441 -1.04
111.9947 C5H3ClN+ 2 111.9949 -1.01
112.0073 C6H5Cl+ 1 112.0074 -1.51
113.015 C6H6Cl+ 1 113.0153 -1.9
113.0384 C9H5+ 1 113.0386 -1.39
114.0104 C5H5ClN+ 2 114.0105 -1.17
114.0336 C8H4N+ 1 114.0338 -1.63
114.0464 C9H6+ 1 114.0464 -0.36
115.029 C7H3N2+ 1 115.0291 -0.73
115.0415 C8H5N+ 1 115.0417 -1.14
115.0541 C9H7+ 1 115.0542 -0.84
116.0367 C7H4N2+ 1 116.0369 -1.89
116.0494 C8H6N+ 1 116.0495 -0.91
117.0571 C8H7N+ 1 117.0573 -1.63
118.0286 C7H4NO+ 1 118.0287 -1.27
119.0491 C8H7O+ 2 119.0491 -0.68
120.0443 C7H6NO+ 2 120.0444 -0.92
121.0396 C6H5N2O+ 1 121.0396 -0.16
122.9995 C7H4Cl+ 1 122.9996 -1.01
123.9948 C6H3ClN+ 2 123.9949 -0.75
125.0026 C6H4ClN+ 2 125.0027 -0.39
125.0151 C7H6Cl+ 1 125.0153 -0.91
125.0384 C10H5+ 1 125.0386 -1.65
126.0106 C6H5ClN+ 2 126.0105 1.01
126.0463 C10H6+ 1 126.0464 -0.73
127.0182 C6H6ClN+ 2 127.0183 -1.01
127.0417 C9H5N+ 1 127.0417 0.63
127.0542 C10H7+ 1 127.0542 -0.45
128.0494 C9H6N+ 1 128.0495 -0.82
128.0619 C10H8+ 1 128.0621 -1.42
129.01 C6H6ClO+ 1 129.0102 -1.15
129.0446 C8H5N2+ 1 129.0447 -1.12
130.0053 C5H5ClNO+ 1 130.0054 -0.52
130.0399 C7H4N3+ 1 130.04 -0.49
130.0525 C8H6N2+ 1 130.0525 -0.61
131.0604 C8H7N2+ 1 131.0604 -0.11
132.0569 C9H8O+ 2 132.057 -0.27
135.0314 C4H8ClN2O+ 1 135.032 -4.12
135.9948 C7H3ClN+ 2 135.9949 -0.1
137.0025 C7H4ClN+ 2 137.0027 -1.52
137.0385 C11H5+ 1 137.0386 -0.78
138.0104 C7H5ClN+ 2 138.0105 -0.68
138.0463 C11H6+ 1 138.0464 -0.74
139.0056 C6H4ClN2+ 2 139.0058 -0.88
139.0541 C11H7+ 1 139.0542 -1.05
140.026 C7H7ClN+ 2 140.0262 -0.81
140.0493 C10H6N+ 1 140.0495 -1.11
141.0573 C10H7N+ 1 141.0573 0.28
145.0647 C10H9O+ 2 145.0648 -0.84
146.0599 C9H8NO+ 2 146.06 -1.17
147.0552 C8H7N2O+ 1 147.0553 -0.47
150.0463 C12H6+ 1 150.0464 -0.81
151.0541 C12H7+ 1 151.0542 -0.84
152.0619 C12H8+ 1 152.0621 -0.8
153.0572 C11H7N+ 1 153.0573 -0.66
153.0697 C12H9+ 1 153.0699 -1.09
154.0055 C7H5ClNO+ 1 154.0054 0.79
154.0649 C11H8N+ 1 154.0651 -1.46
155.0602 C10H7N2+ 1 155.0604 -1.06
155.0729 C11H9N+ 1 155.073 -0.46
156.081 C11H10N+ 1 156.0808 1.24
161.0386 C13H5+ 1 161.0386 0.02
162.0466 C13H6+ 1 162.0464 1.47
163.0541 C13H7+ 1 163.0542 -1.02
164.0009 C10N2O+ 1 164.0005 2.11
164.0494 C12H6N+ 1 164.0495 -0.77
164.0618 C13H8+ 1 164.0621 -1.59
165.0213 C8H6ClN2+ 2 165.0214 -0.68
165.0573 C12H7N+ 1 165.0573 -0.06
165.0697 C13H9+ 1 165.0699 -0.83
166.065 C12H8N+ 1 166.0651 -1.06
167.0728 C12H9N+ 1 167.073 -0.96
168.0568 C12H8O+ 2 168.057 -0.93
169.0647 C12H9O+ 2 169.0648 -0.84
170.0601 C11H8NO+ 2 170.06 0.12
173.0151 C11H6Cl+ 1 173.0153 -0.83
174.0107 C10H5ClN+ 2 174.0105 1.36
175.0413 C13H5N+ 1 175.0417 -1.89
177.0571 C13H7N+ 1 177.0573 -1.02
178.065 C13H8N+ 1 178.0651 -0.82
179.0606 C12H7N2+ 1 179.0604 1.2
179.0728 C13H9N+ 1 179.073 -1.12
180.0806 C13H10N+ 1 180.0808 -1.09
181.0752 C12H9N2+ 1 181.076 -4.39
182.0599 C12H8NO+ 2 182.06 -0.77
183.068 C12H9NO+ 2 183.0679 0.52
188.0493 C14H6N+ 1 188.0495 -0.93
189.0572 C14H7N+ 1 189.0573 -0.43
190.0649 C14H8N+ 1 190.0651 -1.13
191.0602 C13H7N2+ 1 191.0604 -0.91
191.073 C14H9N+ 1 191.073 0.52
192.0681 C13H8N2+ 1 192.0682 -0.31
193.0523 C13H7NO+ 2 193.0522 0.28
194.0599 C13H8NO+ 2 194.06 -0.83
196.0517 C10H11ClNO+ 1 196.0524 -3.61
196.0756 C13H10NO+ 1 196.0757 -0.31
199.0307 C13H8Cl+ 1 199.0309 -1.03
204.0554 C13H6N3+ 1 204.0556 -1.29
204.0685 C14H8N2+ 1 204.0682 1.32
205.0759 C14H9N2+ 1 205.076 -0.46
206.0837 C14H10N2+ 1 206.0838 -0.63
207.0676 C14H9NO+ 2 207.0679 -1.09
207.0913 C14H11N2+ 1 207.0917 -2
211.0629 C10H12ClN2O+ 1 211.0633 -1.93
213.034 C13H8ClN+ 1 213.034 0.15
214.0417 C13H9ClN+ 1 214.0418 -0.72
217.075 C15H9N2+ 1 217.076 -4.54
224.0259 C14H7ClN+ 1 224.0262 -1.04
239.037 C14H8ClN2+ 1 239.0371 -0.26
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
50.0151 8479941 139
51.0229 5959681 97
52.0181 849900.2 13
52.0307 645916.1 10
53.0021 1916031.4 31
53.0385 8597258 141
53.9973 198352.1 3
54.0338 655363.3 10
55.0177 608493.6 9
61.0071 401145.7 6
61.9792 935568.6 15
62.015 2305404.5 37
63.0229 11853119 194
63.9948 129528.1 2
64.0181 916920.7 15
64.0307 1069934.9 17
65.0385 36388692 596
66.0338 195921 3
66.0463 1631450.6 26
67.0417 193718.1 3
67.0541 163654.8 2
67.9892 99505.1 1
72.9839 5307152.5 87
74.015 4593651.5 75
75.0228 30862846 506
76.0181 4921300.5 80
76.0306 9331457 153
77.0384 21692502 355
78.0337 2942527.2 48
78.0463 19299032 316
79.0178 386508.5 6
79.0415 3165474.8 51
79.0541 334064.2 5
80.0494 930862.1 15
81.0334 1286091.9 21
84.9838 2177653 35
86.0149 187161.1 3
86.9995 1685066.1 27
87.0103 120406.5 1
87.0229 447911.8 7
87.9948 201556.3 3
88.0181 1162364.2 19
88.0306 840290.2 13
89.0385 26920474 441
90.0338 1368169.6 22
90.0464 3347553.2 54
91.0542 17087152 280
92.0256 351970.9 5
92.0494 1642128.5 26
93.0335 540363.2 8
94.0412 1123081.6 18
95.0491 26022188 426
96.0443 2698209 44
96.9839 1443928.6 23
97.9791 187383.8 3
98.0149 109985.8 1
98.9995 1799946.9 29
99.0102 595901 9
99.0228 188230.9 3
100.0073 1319381.4 21
100.0181 3509385.2 57
101.0026 416638.2 6
101.0385 99827.4 1
102.0337 7808823 128
102.0463 900710.2 14
103.0416 11054196 181
104.0494 60905608 999
105.0446 16572504 271
105.0572 6299386 103
108.9839 187960.1 3
109.0648 109093.1 1
110.0599 138824.1 2
110.9995 2626793.2 43
111.0312 148561.7 2
111.0439 161279.3 2
111.9947 675385.2 11
112.0073 423683.6 6
113.015 1163505.9 19
113.0384 1234297.4 20
114.0104 898937.6 14
114.0336 952158.9 15
114.0464 349950.9 5
115.029 335461.9 5
115.0415 510456.2 8
115.0541 3192905.5 52
116.0367 381100.3 6
116.0494 1185233.9 19
117.0571 987448.5 16
118.0286 884563.8 14
119.0491 87513.8 1
120.0443 1868064 30
121.0396 172365.8 2
122.9995 2733683.2 44
123.9948 1641274.9 26
125.0026 459274 7
125.0151 124153.8 2
125.0384 758184.2 12
126.0106 94202.9 1
126.0463 1778266.1 29
127.0182 1708121.5 28
127.0417 313940.2 5
127.0542 1056732.2 17
128.0494 1209538.8 19
128.0619 1010851.4 16
129.01 3288443.2 53
129.0446 7754345.5 127
130.0053 632261.9 10
130.0399 9083637 148
130.0525 482844.6 7
131.0604 930075.5 15
132.0569 92763 1
135.0314 725208.1 11
135.9948 519474.6 8
137.0025 385663.5 6
137.0385 915590.5 15
138.0104 4080067.2 66
138.0463 807462.9 13
139.0056 8789109 144
139.0541 4550047 74
140.026 1728180.9 28
140.0493 4619092.5 75
141.0573 118129.2 1
145.0647 730041.2 11
146.0599 209015.2 3
147.0552 193632.4 3
150.0463 5064921 83
151.0541 3443380 56
152.0619 24676324 404
153.0572 1375490.4 22
153.0697 3937534.2 64
154.0055 133446.1 2
154.0649 1228994.9 20
155.0602 2031913 33
155.0729 149338.8 2
156.081 124579.8 2
161.0386 155963.4 2
162.0466 1107752.8 18
163.0541 23098986 378
164.0009 1286706.2 21
164.0494 4416144.5 72
164.0618 4193609 68
165.0213 531782.1 8
165.0573 620266.1 10
165.0697 9354495 153
166.065 1518067.4 24
167.0728 511300.5 8
168.0568 1435326 23
169.0647 8328422.5 136
170.0601 613893.4 10
173.0151 177353.5 2
174.0107 135060.2 2
175.0413 89874.4 1
177.0571 4595217.5 75
178.065 10298100 168
179.0606 3477913 57
179.0728 10551246 173
180.0806 9479635 155
181.0752 303625.6 4
182.0599 187012.6 3
183.068 343602.1 5
188.0493 2645321.2 43
189.0572 2056755.2 33
190.0649 15123837 248
191.0602 186798.8 3
191.073 834980.8 13
192.0681 1005833.9 16
193.0523 441981.8 7
194.0599 392248.3 6
196.0517 528719.1 8
196.0756 491133 8
199.0307 517600.3 8
204.0554 188713.4 3
204.0685 133211.2 2
205.0759 7452703.5 122
206.0837 3069137.5 50
207.0676 356160.3 5
207.0913 352954.7 5
211.0629 641334.2 10
213.034 372157.2 6
214.0417 120291.4 1
217.075 122637.2 2
224.0259 97666.2 1
239.037 107693.7 1
//
