ACCESSION: MSBNK-Eawag-EQ368307
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0udi-1900000000-f96a507afa68e1b3a438
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.52
52.0182 C3H2N+ 1 52.0182 0.66
52.0307 C4H4+ 1 52.0308 -0.41
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 0.27
55.0178 C3H3O+ 1 55.0178 -0.02
62.0151 C5H2+ 1 62.0151 -0.83
63.0228 C5H3+ 1 63.0229 -1.69
64.0307 C5H4+ 1 64.0308 -0.34
65.0386 C5H5+ 1 65.0386 -0.41
66.01 C4H2O+ 1 66.01 0.06
66.0464 C5H6+ 1 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.61
74.0149 C6H2+ 1 74.0151 -2.72
75.0229 C6H3+ 1 75.0229 -0.89
76.0181 C5H2N+ 1 76.0182 -1.12
76.0307 C6H4+ 1 76.0308 -0.81
77.0385 C6H5+ 1 77.0386 -0.99
78.0338 C5H4N+ 1 78.0338 -0.33
78.0464 C6H6+ 1 78.0464 -0.41
79.0178 C5H3O+ 1 79.0178 -0.27
79.0416 C5H5N+ 1 79.0417 -0.51
79.0542 C6H7+ 1 79.0542 -0.59
80.0132 C4H2NO+ 1 80.0131 0.87
80.0495 C5H6N+ 1 80.0495 0.05
81.0335 C5H5O+ 1 81.0335 -0.14
89.0258 C6H3N+ 1 89.026 -1.92
89.0385 C7H5+ 1 89.0386 -0.41
90.0339 C6H4N+ 1 90.0338 0.49
90.0465 C7H6+ 1 90.0464 0.87
91.0417 C6H5N+ 1 91.0417 0.65
91.0542 C7H7+ 1 91.0542 0.04
92.0256 C6H4O+ 1 92.0257 -0.28
92.0369 C5H4N2+ 1 92.0369 0.11
92.0494 C6H6N+ 1 92.0495 -0.82
93.0573 C6H7N+ 1 93.0573 -0.22
94.0413 C6H6O+ 1 94.0413 0.04
95.0491 C6H7O+ 1 95.0491 -0.12
96.0444 C5H6NO+ 1 96.0444 -0.31
102.0338 C7H4N+ 1 102.0338 0.04
102.0463 C8H6+ 1 102.0464 -0.9
103.0416 C7H5N+ 1 103.0417 -0.2
103.0542 C8H7+ 1 103.0542 -0.55
104.0494 C7H6N+ 1 104.0495 -0.34
105.0447 C6H5N2+ 1 105.0447 -0.04
105.0571 C7H7N+ 1 105.0573 -1.91
106.065 C7H8N+ 1 106.0651 -1
113.0384 C9H5+ 1 113.0386 -1.3
114.0339 C8H4N+ 1 114.0338 0.21
114.0464 C9H6+ 1 114.0464 -0.36
115.0542 C9H7+ 1 115.0542 0.12
116.0495 C8H6N+ 1 116.0495 0.12
116.062 C9H8+ 1 116.0621 -0.62
117.0573 C8H7N+ 1 117.0573 -0.01
118.0525 C7H6N2+ 1 118.0525 -0.17
120.0445 C7H6NO+ 1 120.0444 0.83
121.0395 C6H5N2O+ 1 121.0396 -0.82
125.0386 C10H5+ 1 125.0386 0.27
126.0465 C10H6+ 1 126.0464 0.78
127.0542 C10H7+ 1 127.0542 0.03
128.0494 C9H6N+ 1 128.0495 -0.59
128.062 C10H8+ 1 128.0621 -0.09
129.0447 C8H5N2+ 1 129.0447 -0.27
130.04 C7H4N3+ 1 130.04 0.36
130.0526 C8H6N2+ 1 130.0525 0.23
130.0652 C9H8N+ 1 130.0651 0.42
131.0605 C8H7N2+ 1 131.0604 0.88
132.0571 C9H8O+ 1 132.057 1.01
133.0395 C7H5N2O+ 1 133.0396 -0.9
134.06 C8H8NO+ 1 134.06 -0.38
135.0315 C7H5NO2+ 1 135.0315 0.08
138.0464 C11H6+ 1 138.0464 0.35
139.0542 C11H7+ 1 139.0542 -0.05
140.0495 C10H6N+ 1 140.0495 0.03
140.0619 C11H8+ 1 140.0621 -1.3
141.0574 C10H7N+ 1 141.0573 0.78
141.0698 C11H9+ 1 141.0699 -0.54
142.0652 C10H8N+ 1 142.0651 0.38
143.0729 C10H9N+ 1 143.073 -0.42
145.0648 C10H9O+ 1 145.0648 -0.22
146.0602 C9H8NO+ 1 146.06 1.09
147.0554 C8H7N2O+ 1 147.0553 0.82
150.0465 C12H6+ 1 150.0464 0.92
151.0542 C12H7+ 1 151.0542 -0.04
152.0621 C12H8+ 1 152.0621 0.12
153.0573 C11H7N+ 1 153.0573 0.13
153.0699 C12H9+ 1 153.0699 -0.04
154.0651 C11H8N+ 1 154.0651 -0.04
155.0603 C10H7N2+ 1 155.0604 -0.22
155.0729 C11H9N+ 1 155.073 -0.39
156.0808 C11H10N+ 1 156.0808 0.35
157.0398 C9H5N2O+ 1 157.0396 1.15
163.0542 C13H7+ 1 163.0542 -0.04
164.0499 C12H6N+ 1 164.0495 2.34
164.062 C13H8+ 1 164.0621 -0.38
165.0577 C12H7N+ 1 165.0573 2.18
165.0699 C13H9+ 1 165.0699 0.26
166.0651 C12H8N+ 1 166.0651 -0.03
166.0777 C13H10+ 1 166.0777 -0.13
167.0729 C12H9N+ 1 167.073 0
168.057 C12H8O+ 1 168.057 0.08
168.0681 C11H8N2+ 1 168.0682 -0.65
168.0807 C12H10N+ 1 168.0808 -0.39
169.0648 C12H9O+ 1 169.0648 -0.07
170.06 C11H8NO+ 1 170.06 -0.35
176.0623 C14H8+ 1 176.0621 1.35
177.0573 C13H7N+ 1 177.0573 0
178.0651 C13H8N+ 1 178.0651 0.14
179.0607 C12H7N2+ 1 179.0604 2.04
179.0729 C13H9N+ 1 179.073 -0.34
180.0807 C13H10N+ 1 180.0808 -0.14
181.0758 C12H9N2+ 1 181.076 -1.19
182.06 C12H8NO+ 1 182.06 -0.17
183.068 C12H9NO+ 1 183.0679 1.01
183.0801 C13H11O+ 1 183.0804 -1.81
184.0755 C12H10NO+ 1 184.0757 -0.76
185.0468 C11H7NO2+ 1 185.0471 -1.78
188.0494 C14H6N+ 1 188.0495 -0.46
189.0573 C14H7N+ 1 189.0573 -0.16
190.0651 C14H8N+ 1 190.0651 -0.24
191.0609 C13H7N2+ 1 191.0604 2.54
191.0729 C14H9N+ 1 191.073 -0.42
192.0681 C13H8N2+ 1 192.0682 -0.31
192.0808 C14H10N+ 1 192.0808 0.07
193.0522 C13H7NO+ 1 193.0522 -0.03
193.0762 C13H9N2+ 1 193.076 0.91
193.0887 C14H11N+ 1 193.0886 0.25
194.0601 C13H8NO+ 1 194.06 0.1
194.0839 C13H10N2+ 1 194.0838 0.31
195.092 C13H11N2+ 1 195.0917 1.72
196.0517 C13H8O2+ 1 196.0519 -0.82
196.0756 C13H10NO+ 1 196.0757 -0.41
204.0555 C13H6N3+ 1 204.0556 -0.75
205.0761 C14H9N2+ 1 205.076 0.46
206.0839 C14H10N2+ 1 206.0838 0.34
207.0917 C14H11N2+ 1 207.0917 0.07
208.0758 C14H10NO+ 1 208.0757 0.48
211.0629 C13H9NO2+ 1 211.0628 0.47
215.0596 C15H7N2+ 1 215.0604 -3.65
216.0683 C15H8N2+ 1 216.0682 0.23
217.0762 C15H9N2+ 1 217.076 1.04
221.0466 C14H7NO2+ 1 221.0471 -2.26
221.0709 C14H9N2O+ 1 221.0709 -0.13
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
50.0151 2795085.2 25
51.0229 1955150.2 17
52.0182 661089.1 5
52.0307 587764.2 5
53.0386 6416160.5 58
54.0338 225741 2
55.0178 468657.6 4
62.0151 1572868.8 14
63.0228 1528938.8 13
64.0307 608517.4 5
65.0386 5792753 52
66.01 164299.4 1
66.0464 3069416.5 27
67.0416 177400.2 1
74.0149 165264.5 1
75.0229 1624259.5 14
76.0181 384011.6 3
76.0307 7101916.5 64
77.0385 14767289 133
78.0338 2623119.5 23
78.0464 6442627 58
79.0178 176832.3 1
79.0416 3387557.8 30
79.0542 533612.7 4
80.0132 234339.1 2
80.0495 381284.5 3
81.0335 1083256.6 9
89.0258 774026.2 7
89.0385 6426606 58
90.0339 1110207.1 10
90.0465 1475851.8 13
91.0417 839054.1 7
91.0542 16054865 145
92.0256 201632.3 1
92.0369 531401.2 4
92.0494 847550.3 7
93.0573 1227829.9 11
94.0413 632901.1 5
95.0491 20732292 187
96.0444 4128110.8 37
102.0338 2842406.8 25
102.0463 736377.8 6
103.0416 14110867 127
103.0542 1414829.9 12
104.0494 36791364 333
105.0447 14707229 133
105.0571 877465.3 7
106.065 222285.8 2
113.0384 357368 3
114.0339 157390.3 1
114.0464 590013.2 5
115.0542 6204587 56
116.0495 5136539.5 46
116.062 568718.6 5
117.0573 3678549 33
118.0525 456827.8 4
120.0445 1383732.8 12
121.0395 723233.1 6
125.0386 584043.2 5
126.0465 1627083.8 14
127.0542 2803419.2 25
128.0494 867951.6 7
128.062 6295425 56
129.0447 22218042 201
130.04 6943512.5 62
130.0526 3701276.5 33
130.0652 700141.8 6
131.0605 1121542 10
132.0571 125574.5 1
133.0395 117637.9 1
134.06 136843.5 1
135.0315 689360.9 6
138.0464 409420.3 3
139.0542 6805859.5 61
140.0495 10584510 95
140.0619 2815301.8 25
141.0574 1256365.5 11
141.0698 2155749.2 19
142.0652 194513.2 1
143.0729 811674 7
145.0648 2724043 24
146.0602 437795.7 3
147.0554 379463.8 3
150.0465 1246328 11
151.0542 7904032 71
152.0621 110341168 999
153.0573 4393523.5 39
153.0699 52226340 472
154.0651 9685648 87
155.0603 8819931 79
155.0729 1017209.8 9
156.0808 786690.8 7
157.0398 599749.6 5
163.0542 21604534 195
164.0499 2668689 24
164.062 8251507.5 74
165.0577 1667150.2 15
165.0699 25461366 230
166.0651 7703255.5 69
166.0777 540917.9 4
167.0729 13001504 117
168.057 3200709.5 28
168.0681 1836731.9 16
168.0807 1843839 16
169.0648 15821347 143
170.06 1729359.1 15
176.0623 458418.7 4
177.0573 4775000.5 43
178.0651 19706244 178
179.0607 9375947 84
179.0729 26531064 240
180.0807 91931344 832
181.0758 1107274.4 10
182.06 1038617.8 9
183.068 1408939.8 12
183.0801 129434 1
184.0755 118460.8 1
185.0468 169961.4 1
188.0494 560767.9 5
189.0573 2256842.8 20
190.0651 72737664 658
191.0609 711088.9 6
191.0729 13331158 120
192.0681 8863045 80
192.0808 3174583.5 28
193.0522 661232.5 5
193.0762 1406884.5 12
193.0887 1590903.1 14
194.0601 1453473.9 13
194.0839 492778.2 4
195.092 776803.9 7
196.0517 572630.6 5
196.0756 1444040.2 13
204.0555 364968.4 3
205.0761 39547004 358
206.0839 26170754 236
207.0917 10924660 98
208.0758 221336.8 2
211.0629 1977529.1 17
215.0596 148246.1 1
216.0683 609244.9 5
217.0762 215492.7 1
221.0466 213108.5 1
221.0709 417549 3
//
