ACCESSION: MSBNK-Eawag-EQ368309
RECORD_TITLE: Nitrazepam; 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 3683
CH$NAME: Nitrazepam
CH$NAME: 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11N3O3
CH$EXACT_MASS: 281.08004
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
CH$LINK: CAS
146-22-5
CH$LINK: CHEBI
7581
CH$LINK: KEGG
C07487
CH$LINK: PUBCHEM
CID:4506
CH$LINK: INCHIKEY
KJONHKAYOJNZEC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4350
CH$LINK: COMPTOX
DTXSID5023372
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 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 282.0866
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0873
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$SPLASH: splash10-0udi-3900000000-310a824d6452fa47d987
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 0.09
52.0307 C4H4+ 1 52.0308 -0.8
53.0386 C4H5+ 1 53.0386 0.25
54.0339 C3H4N+ 1 54.0338 0.82
55.0178 C3H3O+ 1 55.0178 -0.57
61.0072 C5H+ 1 61.0073 -0.93
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.42
64.0182 C4H2N+ 1 64.0182 -0.4
64.0307 C5H4+ 1 64.0308 -1.27
65.0022 C4HO+ 1 65.0022 -0.48
65.0386 C5H5+ 1 65.0386 -0.25
66.0099 C4H2O+ 1 66.01 -1.61
66.0464 C5H6+ 1 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.46
74.0151 C6H2+ 1 74.0151 -0.7
75.0229 C6H3+ 1 75.0229 -0.89
76.0181 C5H2N+ 1 76.0182 -0.99
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.46
78.0464 C6H6+ 1 78.0464 -0.53
79.0179 C5H3O+ 1 79.0178 0.24
79.0416 C5H5N+ 1 79.0417 -0.89
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.94
81.0335 C5H5O+ 1 81.0335 -0.39
86.015 C7H2+ 1 86.0151 -0.83
87.0229 C7H3+ 1 87.0229 -0.07
88.0182 C6H2N+ 1 88.0182 -0.06
88.0307 C7H4+ 1 88.0308 -0.13
89.0385 C7H5+ 1 89.0386 -0.41
90.0339 C6H4N+ 1 90.0338 0.94
90.0464 C7H6+ 1 90.0464 -0.13
91.0542 C7H7+ 1 91.0542 -0.18
92.0495 C6H6N+ 1 92.0495 -0.06
94.0413 C6H6O+ 1 94.0413 -0.49
95.0491 C6H7O+ 1 95.0491 -0.22
96.0444 C5H6NO+ 1 96.0444 -0.21
98.015 C8H2+ 1 98.0151 -0.63
99.0229 C8H3+ 1 99.0229 -0.27
100.0307 C8H4+ 1 100.0308 -0.22
101.0386 C8H5+ 1 101.0386 0.43
102.0338 C7H4N+ 1 102.0338 -0.25
102.0464 C8H6+ 1 102.0464 -0.21
103.0417 C7H5N+ 1 103.0417 -0.01
103.0542 C8H7+ 1 103.0542 0.03
104.0494 C7H6N+ 1 104.0495 -0.44
105.0447 C6H5N2+ 1 105.0447 -0.14
111.0229 C9H3+ 1 111.0229 -0.51
113.0385 C9H5+ 1 113.0386 -0.41
114.0338 C8H4N+ 1 114.0338 0.04
114.0464 C9H6+ 1 114.0464 -0.36
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.57
117.0572 C8H7N+ 1 117.0573 -0.69
119.0492 C8H7O+ 1 119.0491 0.66
120.0444 C7H6NO+ 1 120.0444 0.08
121.0398 C6H5N2O+ 1 121.0396 1.25
124.0308 C10H4+ 1 124.0308 0.23
125.0386 C10H5+ 1 125.0386 0.19
126.0464 C10H6+ 1 126.0464 0.07
127.0417 C9H5N+ 1 127.0417 0.47
127.0542 C10H7+ 1 127.0542 -0.21
128.0494 C9H6N+ 1 128.0495 -0.67
128.062 C10H8+ 1 128.0621 -0.25
129.0447 C8H5N2+ 1 129.0447 -0.42
130.0401 C7H4N3+ 1 130.04 0.59
132.0443 C8H6NO+ 1 132.0444 -0.38
132.0572 C9H8O+ 1 132.057 1.92
137.0386 C11H5+ 1 137.0386 0.1
138.034 C10H4N+ 1 138.0338 1.05
138.0464 C11H6+ 1 138.0464 -0.23
139.0542 C11H7+ 1 139.0542 -0.19
140.0494 C10H6N+ 1 140.0495 -0.25
141.0574 C10H7N+ 1 141.0573 0.49
141.0698 C11H9+ 1 141.0699 -0.33
143.0493 C10H7O+ 1 143.0491 0.9
145.0648 C10H9O+ 1 145.0648 -0.08
146.06 C9H8NO+ 1 146.06 -0.07
149.0386 C12H5+ 1 149.0386 0.09
150.0464 C12H6+ 1 150.0464 0.32
151.0542 C12H7+ 1 151.0542 -0.04
152.062 C12H8+ 1 152.0621 -0.08
153.0573 C11H7N+ 1 153.0573 -0.13
153.0697 C12H9+ 1 153.0699 -1.15
154.0651 C11H8N+ 1 154.0651 -0.04
155.0603 C10H7N2+ 1 155.0604 -0.35
157.0523 C10H7NO+ 1 157.0522 0.48
161.0386 C13H5+ 1 161.0386 0.15
162.0464 C13H6+ 1 162.0464 -0.13
163.0542 C13H7+ 1 163.0542 -0.22
164.0494 C12H6N+ 1 164.0495 -0.28
164.0616 C13H8+ 1 164.0621 -2.45
165.0575 C12H7N+ 1 165.0573 0.97
165.0699 C13H9+ 1 165.0699 0.26
166.0652 C12H8N+ 1 166.0651 0.33
167.073 C12H9N+ 1 167.073 0.12
168.0569 C12H8O+ 1 168.057 -0.57
169.0648 C12H9O+ 1 169.0648 -0.13
170.06 C11H8NO+ 1 170.06 -0.24
175.0414 C13H5N+ 1 175.0417 -1.2
176.0494 C13H6N+ 1 176.0495 -0.2
177.0573 C13H7N+ 1 177.0573 -0.17
178.0651 C13H8N+ 1 178.0651 0.08
179.0604 C12H7N2+ 1 179.0604 -0.08
180.0559 C11H6N3+ 1 180.0556 1.54
180.0809 C13H10N+ 1 180.0808 0.47
183.0683 C12H9NO+ 1 183.0679 2.59
183.08 C13H11O+ 2 183.0804 -2.41
188.0494 C14H6N+ 1 188.0495 -0.24
189.0573 C14H7N+ 1 189.0573 -0.11
190.0651 C14H8N+ 1 190.0651 -0.24
191.0602 C13H7N2+ 1 191.0604 -0.65
191.073 C14H9N+ 1 191.073 0.05
192.0679 C13H8N2+ 1 192.0682 -1.77
193.052 C13H7NO+ 1 193.0522 -1.22
194.0363 C13H6O2+ 1 194.0362 0.2
194.06 C13H8NO+ 1 194.06 -0.16
196.0519 C13H8O2+ 1 196.0519 0.25
196.0759 C13H10NO+ 1 196.0757 1.02
203.0607 C14H7N2+ 1 203.0604 1.45
204.0555 C13H6N3+ 1 204.0556 -0.75
204.0681 C14H8N2+ 1 204.0682 -0.39
205.0761 C14H9N2+ 1 205.076 0.46
207.0678 C14H9NO+ 1 207.0679 -0.12
211.0629 C13H9NO2+ 1 211.0628 0.66
221.0472 C14H7NO2+ 1 221.0471 0.32
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
50.0151 14220751 172
51.0229 7774551 94
52.0182 2112010 25
52.0307 646888.8 7
53.0022 829543.6875 10
53.0386 6132296.5 74
54.0339 480226.2 5
55.0178 562161.8 6
61.0072 1414228.6 17
62.0151 5334581.5 64
63.0229 13812103 167
64.0182 917741.8 11
64.0307 397773.9 4
65.0022 1465302.8 17
65.0386 10667795 129
66.0099 370748.4 4
66.0464 1545533.5 18
67.0416 137072.5 1
74.0151 5071091.5 61
75.0229 15809264 191
76.0181 4309437.5 52
76.0307 9585318 116
77.0385 15528687 188
78.0338 2655133.5 32
78.0464 6154191.5 74
79.0179 377572.1 4
79.0416 491692.2 5
79.0542 139580.2 1
80.0494 130002.4 1
81.0335 1391717.2 16
86.015 1117538.2 13
87.0229 4222138.5 51
88.0182 1467639.5 17
88.0307 1318339 16
89.0385 16797506 203
90.0339 950509.6 11
90.0464 2235772 27
91.0542 3813111.8 46
92.0495 144977.2 1
94.0413 698969.9 8
95.0491 18712678 227
96.0444 1802387.6 21
98.015 1885802 22
99.0229 3798279.8 46
100.0307 1048300.9 12
101.0386 1313749.8 15
102.0338 4065290.2 49
102.0464 9427031 114
103.0417 1006555 12
103.0542 1745463.4 21
104.0494 4461809 54
105.0447 13758517 167
111.0229 743488.6 9
113.0385 13797199 167
114.0338 2586518.5 31
114.0464 1673340.4 20
115.0542 15015044 182
116.0494 1477269.8 17
117.0572 883289.1 10
119.0492 1046224.8 12
120.0444 698370.6 8
121.0398 356483.5 4
124.0308 461113.7 5
125.0386 6078559.5 73
126.0464 21867548 265
127.0417 1129249.2 13
127.0542 8942809 108
128.0494 1467686.4 17
128.062 7460426.5 90
129.0447 5048440 61
130.0401 2447113 29
132.0443 184076.5 2
132.0572 120120.7 1
137.0386 5331853 64
138.034 1097264.5 13
138.0464 2338026.5 28
139.0542 18616054 226
140.0494 13050108 158
141.0574 214190.4 2
141.0698 170479.8 2
143.0493 1058792.1 12
145.0648 3884694.8 47
146.06 534102.6 6
149.0386 1621041 19
150.0464 36139008 438
151.0417 1367860.75 16
151.0542 17020578 206
152.062 82287656 999
153.0573 3844361.2 46
153.0697 1333145 16
154.0651 1985601.2 24
155.0603 9592579 116
157.0523 122906 1
161.0386 2245794.8 27
162.0464 6513435 79
163.0542 30479406 370
164.0494 11357128 137
164.0616 3561070.8 43
165.0575 545016 6
165.0699 3761602.2 45
166.0652 2623657 31
167.073 742959 9
168.0569 1533950.8 18
169.0648 36786352 446
170.06 2196796.8 26
175.0414 843681.4 10
176.0494 314065 3
177.0573 14953093 181
178.0651 11168163 135
179.0604 16376913 198
179.0718 1392131 16
180.0559 602950.3 7
180.0809 389326 4
183.0683 125064.3 1
183.08 208516.1 2
188.0494 6166516 74
189.0573 1139836.9 13
190.0651 3120309.5 37
191.0602 499905.3 6
191.073 821595.6 9
192.0679 447686.8 5
193.052 384314.2 4
194.0363 1398976.8 16
194.06 1270503.8 15
196.0519 455845.7 5
196.0759 378385.6 4
203.0607 151682.1 1
204.0555 1121748.8 13
204.0681 512230.2 6
205.0761 5239574 63
207.0678 117771.6 1
211.0629 113097.4 1
221.0472 357992.1 4
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