ACCESSION: MSBNK-Eawag-EQ368308
RECORD_TITLE: Nitrazepam; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 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$SPLASH: splash10-0udi-2900000000-c9082e2a3a5a56cfe408
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 -0.3
52.0308 C4H4+ 1 52.0308 0.35
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 -0.1
55.0178 C3H3O+ 1 55.0178 -0.38
61.0073 C5H+ 1 61.0073 0.55
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.58
64.0181 C4H2N+ 1 64.0182 -0.87
64.0307 C5H4+ 1 64.0308 -0.65
65.0021 C4HO+ 1 65.0022 -1.09
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.33
67.0417 C4H5N+ 1 67.0417 0.44
74.015 C6H2+ 1 74.0151 -1.1
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -0.86
76.0307 C6H4+ 1 76.0308 -0.81
77.0385 C6H5+ 1 77.0386 -0.99
78.0338 C5H4N+ 1 78.0338 -0.46
78.0464 C6H6+ 1 78.0464 -0.41
79.0416 C5H5N+ 1 79.0417 -0.89
79.0542 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -0.57
81.0335 C5H5O+ 1 81.0335 -0.51
86.0149 C7H2+ 1 86.0151 -2.23
87.0227 C7H3+ 1 87.0229 -2.26
88.0181 C6H2N+ 1 88.0182 -1.2
88.0307 C7H4+ 1 88.0308 -0.59
89.0386 C7H5+ 1 89.0386 -0.3
90.0339 C6H4N+ 1 90.0338 0.49
90.0464 C7H6+ 1 90.0464 0.43
91.0416 C6H5N+ 1 91.0417 -0.89
91.0542 C7H7+ 1 91.0542 0.15
92.0369 C5H4N2+ 1 92.0369 -0.54
92.0495 C6H6N+ 1 92.0495 -0.17
93.0573 C6H7N+ 1 93.0573 0.53
94.0413 C6H6O+ 1 94.0413 -0.07
95.0491 C6H7O+ 1 95.0491 -0.01
96.0444 C5H6NO+ 1 96.0444 -0.11
99.0229 C8H3+ 1 99.0229 -0.57
101.0385 C8H5+ 1 101.0386 -0.66
102.0338 C7H4N+ 1 102.0338 -0.05
102.0464 C8H6+ 1 102.0464 -0.31
103.0416 C7H5N+ 1 103.0417 -0.1
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.34
105.0447 C6H5N2+ 1 105.0447 -0.04
111.023 C9H3+ 1 111.0229 0.3
113.0386 C9H5+ 1 113.0386 -0.15
114.0339 C8H4N+ 1 114.0338 0.3
114.0464 C9H6+ 1 114.0464 -0.19
115.0542 C9H7+ 1 115.0542 0.03
116.0495 C8H6N+ 1 116.0495 -0.05
116.062 C9H8+ 1 116.0621 -0.79
117.0573 C8H7N+ 1 117.0573 -0.26
119.0492 C8H7O+ 1 119.0491 0.66
120.0444 C7H6NO+ 1 120.0444 -0.17
121.0396 C6H5N2O+ 1 121.0396 -0.16
125.0386 C10H5+ 1 125.0386 0.27
126.0464 C10H6+ 1 126.0464 0.07
127.0416 C9H5N+ 1 127.0417 -0.56
127.0542 C10H7+ 1 127.0542 -0.21
128.0495 C9H6N+ 1 128.0495 0.03
128.062 C10H8+ 1 128.0621 -0.01
129.0447 C8H5N2+ 1 129.0447 -0.42
130.04 C7H4N3+ 1 130.04 0.28
130.0651 C9H8N+ 1 130.0651 -0.35
131.0605 C8H7N2+ 1 131.0604 0.88
132.057 C9H8O+ 1 132.057 0.41
135.0317 C7H5NO2+ 1 135.0315 1.33
137.0386 C11H5+ 1 137.0386 0.17
138.034 C10H4N+ 1 138.0338 1.26
138.0464 C11H6+ 1 138.0464 0.13
139.0542 C11H7+ 1 139.0542 0.02
140.0495 C10H6N+ 1 140.0495 0.03
140.0618 C11H8+ 1 140.0621 -1.8
141.0574 C10H7N+ 1 141.0573 0.49
141.0696 C11H9+ 1 141.0699 -1.75
143.0493 C10H7O+ 1 143.0491 1.11
145.0648 C10H9O+ 1 145.0648 -0.08
146.0599 C9H8NO+ 1 146.06 -0.76
149.0388 C12H5+ 1 149.0386 1.23
150.0465 C12H6+ 1 150.0464 0.46
151.0542 C12H7+ 1 151.0542 0.09
152.062 C12H8+ 1 152.0621 -0.01
153.0573 C11H7N+ 1 153.0573 -0.27
153.0699 C12H9+ 1 153.0699 -0.17
154.0651 C11H8N+ 1 154.0651 -0.04
155.0603 C10H7N2+ 1 155.0604 -0.16
157.0523 C10H7NO+ 1 157.0522 0.54
161.0386 C13H5+ 1 161.0386 -0.04
162.0464 C13H6+ 1 162.0464 -0.01
163.0542 C13H7+ 1 163.0542 -0.04
164.0496 C12H6N+ 1 164.0495 0.45
164.0619 C13H8+ 1 164.0621 -0.99
165.0699 C13H9+ 1 165.0699 0.2
166.0652 C12H8N+ 1 166.0651 0.27
167.073 C12H9N+ 1 167.073 0.18
168.057 C12H8O+ 1 168.057 0.02
168.068 C11H8N2+ 1 168.0682 -1.31
169.0648 C12H9O+ 1 169.0648 0.05
170.06 C11H8NO+ 1 170.06 -0.06
175.0416 C13H5N+ 1 175.0417 -0.06
176.0496 C13H6N+ 1 176.0495 0.42
176.0622 C14H8+ 1 176.0621 0.84
177.0573 C13H7N+ 1 177.0573 0.11
178.0651 C13H8N+ 1 178.0651 0.14
179.0604 C12H7N2+ 1 179.0604 0.03
179.073 C13H9N+ 1 179.073 0.11
180.0559 C11H6N3+ 1 180.0556 1.7
180.0807 C13H10N+ 1 180.0808 -0.14
181.0757 C12H9N2+ 1 181.076 -1.63
182.0601 C12H8NO+ 1 182.06 0.16
183.0681 C12H9NO+ 1 183.0679 1.17
183.0806 C13H11O+ 1 183.0804 0.65
185.0473 C11H7NO2+ 1 185.0471 0.92
188.0495 C14H6N+ 1 188.0495 0.02
189.0573 C14H7N+ 1 189.0573 -0.16
190.0651 C14H8N+ 1 190.0651 -0.14
191.0603 C13H7N2+ 1 191.0604 -0.18
191.0729 C14H9N+ 1 191.073 -0.37
192.0681 C13H8N2+ 1 192.0682 -0.31
192.081 C14H10N+ 1 192.0808 1.12
193.0522 C13H7NO+ 1 193.0522 -0.03
193.0758 C13H9N2+ 1 193.076 -1.16
194.0359 C13H6O2+ 1 194.0362 -1.71
194.0603 C13H8NO+ 1 194.06 1.13
196.0522 C13H8O2+ 1 196.0519 1.58
196.0757 C13H10NO+ 1 196.0757 -0.1
203.0602 C14H7N2+ 1 203.0604 -0.81
204.0555 C13H6N3+ 1 204.0556 -0.75
204.0685 C14H8N2+ 1 204.0682 1.23
205.0761 C14H9N2+ 1 205.076 0.37
206.0839 C14H10N2+ 1 206.0838 0.39
207.0681 C14H9NO+ 1 207.0679 1.04
211.0628 C13H9NO2+ 1 211.0628 0.14
221.0474 C14H7NO2+ 1 221.0471 1.13
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
50.0151 6866558.5 50
51.0229 5229978 38
52.0182 1429494.4 10
52.0308 792185.6 5
53.0386 7422847.5 54
54.0338 599374.9 4
55.0178 604577.6 4
61.0073 427290.6 3
62.0151 3387153.2 24
63.0229 4197728.5 30
64.0181 401218.2 2
64.0307 617213.1 4
65.0021 509680.2 3
65.0386 9745201 71
66.0464 2917212 21
67.0417 400446.9 2
74.015 1185416 8
75.0229 8015930 58
76.0181 2082442 15
76.0307 10736892 78
77.0385 17268538 126
78.0338 4020338.2 29
78.0464 5310443.5 38
79.0416 1246245.9 9
79.0542 389089.6 2
80.0494 163063.7 1
81.0335 1357416.4 9
86.0149 200041.5 1
87.0227 696039.8 5
88.0181 695771.2 5
88.0307 470615.7 3
89.0386 10617365 77
90.0339 1364888.1 10
90.0464 2285963.2 16
91.0416 428699.6 3
91.0542 8562331 62
92.0369 188683.3 1
92.0495 616268.2 4
93.0573 432920.1 3
94.0413 828429.4 6
95.0491 22577066 165
96.0444 4079241.2 29
99.0229 582746.8 4
101.0385 523736.4 3
102.0338 5911383.5 43
102.0464 3547124 26
103.0416 4754655.5 34
103.0542 1687229.5 12
104.0494 15175629 111
105.0447 15570197 114
111.023 149300.7 1
113.0386 5519939 40
114.0339 1091760.5 8
114.0464 1485845.8 10
115.0542 13868607 101
116.0495 2385665 17
116.062 599413.8 4
117.0573 2248222.2 16
119.0492 468369.9 3
120.0444 1648390.4 12
121.0396 369486.9 2
125.0386 3317467.5 24
126.0464 9629783 70
127.0416 550102.5 4
127.0542 8410186 61
128.0495 1989161.9 14
128.062 9933366 72
129.0447 8402952 61
130.04 6729159.5 49
130.0651 705597.9 5
131.0605 164925.2 1
132.057 368901.3 2
135.0317 475938.8 3
137.0386 1536542.1 11
138.034 138478.9 1
138.0464 1162459.8 8
139.0542 18145450 133
140.0495 18192074 133
140.0618 2427019.2 17
141.0574 1234317.4 9
141.0696 848506.6 6
143.0493 394575.6 2
145.0648 5321024 39
146.0599 918378.3 6
149.0388 700981.4 5
150.0465 12450912 91
151.0542 15217399 111
152.062 136117040 999
153.0573 6112449 44
153.0699 12212762 89
154.0651 6122297.5 44
155.0603 14826147 108
157.0523 188287.5 1
161.0386 164712.2 1
162.0464 2631525.2 19
163.0542 39981396 293
164.0496 11426353 83
164.0619 8640356 63
165.0585 1687113.375 12
165.0699 13032812 95
166.0652 5709246.5 41
167.073 4394296.5 32
168.057 3383033.5 24
168.068 246377.3 1
169.0648 33124394 243
170.06 2559636.5 18
175.0416 503650.9 3
176.0496 227353.4 1
176.0622 180288.4 1
177.0573 12679344 93
178.0651 24747788 181
179.0604 16160009 118
179.073 12885496 94
180.0559 921901.4 6
180.0807 8973124 65
181.0757 363129 2
182.0601 531954.9 3
183.0681 804420.3 5
183.0806 397310.1 2
185.0473 525529.1 3
188.0495 4747263.5 34
189.0573 3128162 22
190.0651 21397838 157
191.0603 1412509.8 10
191.0729 3358169.2 24
192.0681 2624150.5 19
192.081 597208.1 4
193.0522 981956.2 7
193.0758 445549 3
194.0359 341533.7 2
194.0603 891842.4 6
196.0522 1038459.8 7
196.0757 1160381.2 8
203.0602 340307.3 2
204.0555 736385.6 5
204.0685 222788.5 1
205.0761 25882726 189
206.0839 2076819.6 15
207.0681 413344.9 3
211.0628 1001655.1 7
221.0474 654108.3 4
//
