ACCESSION: MSBNK-Eawag-EQ368305
RECORD_TITLE: Nitrazepam; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-053r-0970000000-ce2d7caefc3860d70fa4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.26
65.0386 C5H5+ 1 65.0386 -0.25
66.0463 C5H6+ 1 66.0464 -1.54
77.0382 C6H5+ 1 77.0386 -4.76
78.0338 C5H4N+ 1 78.0338 -0.71
78.0464 C6H6+ 1 78.0464 -0.66
79.0416 C5H5N+ 1 79.0417 -0.39
80.0255 C5H4O+ 1 80.0257 -1.7
80.0494 C5H6N+ 1 80.0495 -1.07
89.0386 C7H5+ 1 89.0386 -0.19
90.0464 C7H6+ 1 90.0464 -0.13
91.0542 C7H7+ 1 91.0542 -0.07
93.0573 C6H7N+ 1 93.0573 0.21
95.0491 C6H7O+ 1 95.0491 -0.54
103.0416 C7H5N+ 1 103.0417 -0.2
104.0494 C7H6N+ 1 104.0495 -0.53
105.0335 C7H5O+ 1 105.0335 -0.3
105.0448 C6H5N2+ 1 105.0447 0.43
105.0573 C7H7N+ 1 105.0573 -0.1
106.0524 C6H6N2+ 1 106.0525 -1.13
106.0652 C7H8N+ 1 106.0651 0.98
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.31
117.0573 C8H7N+ 1 117.0573 -0.09
118.0525 C7H6N2+ 1 118.0525 -0.5
118.065 C8H8N+ 1 118.0651 -0.64
128.062 C10H8+ 1 128.0621 -0.4
129.0447 C8H5N2+ 1 129.0447 -0.42
130.0526 C8H6N2+ 1 130.0525 0.08
131.0365 C8H5NO+ 1 131.0366 -0.5
131.0604 C8H7N2+ 1 131.0604 0.35
133.0397 C7H5N2O+ 1 133.0396 0.31
133.0522 C8H7NO+ 1 133.0522 -0.34
137.0472 C7H7NO2+ 1 137.0471 0.58
140.062 C11H8+ 1 140.0621 -0.58
141.0698 C11H9+ 1 141.0699 -0.4
143.0731 C10H9N+ 1 143.073 0.83
144.0445 C9H6NO+ 1 144.0444 0.41
146.0474 C8H6N2O+ 1 146.0475 -0.44
152.062 C12H8+ 1 152.0621 -0.21
153.0699 C12H9+ 1 153.0699 -0.17
154.0651 C11H8N+ 1 154.0651 0.09
154.0778 C12H10+ 1 154.0777 0.57
156.0808 C11H10N+ 1 156.0808 -0.1
157.0397 C9H5N2O+ 1 157.0396 0.45
158.0474 C9H6N2O+ 1 158.0475 -0.15
159.0551 C9H7N2O+ 1 159.0553 -0.88
162.0425 C8H6N2O2+ 1 162.0424 0.44
163.054 C13H7+ 1 163.0542 -1.21
164.062 C13H8+ 1 164.0621 -0.19
165.0421 C8H7NO3+ 1 165.042 0.58
165.0699 C13H9+ 1 165.0699 0.26
166.0652 C12H8N+ 1 166.0651 0.69
166.0777 C13H10+ 1 166.0777 -0.01
167.073 C12H9N+ 1 167.073 0.59
167.0854 C13H11+ 1 167.0855 -0.94
168.0573 C12H8O+ 1 168.057 1.93
168.0684 C11H8N2+ 1 168.0682 0.95
168.0807 C12H10N+ 1 168.0808 -0.51
175.0503 C9H7N2O2+ 1 175.0502 0.66
176.0454 C8H6N3O2+ 1 176.0455 -0.07
178.0652 C13H8N+ 1 178.0651 0.25
179.073 C13H9N+ 1 179.073 0.11
180.0807 C13H10N+ 1 180.0808 -0.31
181.0651 C13H9O+ 1 181.0648 1.59
181.0759 C12H9N2+ 1 181.076 -0.58
181.0886 C13H11N+ 1 181.0886 0.05
182.0837 C12H10N2+ 1 182.0838 -0.82
185.046 C9H5N4O+ 1 185.0458 1.04
187.0376 C9H5N3O2+ 1 187.0376 -0.26
190.0651 C14H8N+ 1 190.0651 -0.29
191.0729 C14H9N+ 1 191.073 -0.42
192.0682 C13H8N2+ 1 192.0682 0.16
192.0807 C14H10N+ 1 192.0808 -0.39
193.076 C13H9N2+ 1 193.076 -0.02
193.0886 C14H11N+ 1 193.0886 0
194.0601 C13H8NO+ 1 194.06 0.46
194.0839 C13H10N2+ 1 194.0838 0
194.0964 C14H12N+ 1 194.0964 -0.03
195.0677 C13H9NO+ 1 195.0679 -0.75
195.0917 C13H11N2+ 1 195.0917 0.03
196.0756 C13H10NO+ 1 196.0757 -0.26
205.076 C14H9N2+ 1 205.076 -0.32
206.0605 C14H8NO+ 1 206.06 2.13
206.0839 C14H10N2+ 1 206.0838 0.39
207.0917 C14H11N2+ 1 207.0917 0.12
208.0995 C14H12N2+ 1 208.0995 0.1
211.0868 C13H11N2O+ 1 211.0866 1.09
217.0763 C15H9N2+ 1 217.076 1.41
218.0837 C15H10N2+ 1 218.0838 -0.64
219.068 C15H9NO+ 1 219.0679 0.61
219.0921 C15H11N2+ 1 219.0917 1.99
221.0708 C14H9N2O+ 1 221.0709 -0.81
223.0627 C14H9NO2+ 1 223.0628 -0.13
223.0866 C14H11N2O+ 1 223.0866 -0.09
234.0786 C15H10N2O+ 1 234.0788 -0.83
235.0866 C15H11N2O+ 1 235.0866 0.05
236.0944 C15H12N2O+ 1 236.0944 0.15
238.0734 C14H10N2O2+ 1 238.0737 -1
239.0809 C14H11N2O2+ 1 239.0815 -2.36
240.0892 C14H12N2O2+ 1 240.0893 -0.5
251.0816 C15H11N2O2+ 1 251.0815 0.22
252.0767 C14H10N3O2+ 1 252.0768 -0.25
268.0842 C15H12N2O3+ 1 268.0842 -0.05
282.0869 C15H12N3O3+ 1 282.0873 -1.41
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
53.0385 489872.8 2
65.0386 540352.5 2
66.0463 558057.4 2
77.0382 781134.8 3
78.0338 392403.7 1
78.0464 2190630.2 8
79.0416 1995284.1 8
80.0255 872352.3 3
80.0494 1327108.8 5
89.0386 358396.4 1
90.0464 479859 1
91.0542 15354902 63
93.0573 2612378.2 10
95.0491 574346.4 2
103.0416 7992507.5 32
104.0494 20919110 85
105.0335 1560834.4 6
105.0448 1439089.6 5
105.0573 8676062 35
106.0524 511139.3 2
106.0652 1007873 4
115.0542 381112.4 1
116.0494 3322166.8 13
117.0573 866868.3 3
118.0525 1800590.6 7
118.065 765348 3
128.062 422780.1 1
129.0447 5509946 22
130.0526 21647070 88
131.0365 627386.2 2
131.0604 1642643.4 6
133.0397 1068226 4
133.0522 2864970.2 11
137.0472 547544.9 2
140.062 453251.3 1
141.0698 417474.6 1
143.0731 491749.4 2
144.0445 445295.8 1
146.0474 506998.1 2
152.062 8559724 35
153.0699 4979504 20
154.0651 674022.9 2
154.0778 400639.3 1
156.0808 1431981.9 5
157.0397 1275821.2 5
158.0474 2473904.8 10
159.0551 1329474.4 5
162.0425 2253009.2 9
163.054 392929.7 1
164.062 4812174 19
165.0421 600911.9 2
165.0699 6912171 28
166.0652 1040771.2 4
166.0777 1374638.8 5
167.073 4267798 17
167.0854 2928163.8 12
168.0573 1484825.2 6
168.0684 4526438.5 18
168.0807 5581129 22
175.0503 475765.5 1
176.0454 2147708.5 8
178.0652 2929025 12
179.073 16241624 66
180.0807 243271760 999
181.0651 360104.9 1
181.0759 619186.5 2
181.0886 2258296.2 9
182.0837 490770.5 2
185.046 661649.7 2
187.0376 734473.3 3
190.0651 36470020 149
191.0729 15122497 62
192.0682 1529079.9 6
192.0807 12380553 50
193.076 4202528.5 17
193.0886 5857948 24
194.0601 524541.6 2
194.0839 4313540.5 17
194.0964 6345541 26
195.0677 718236.9 2
195.0917 6031945.5 24
196.0756 5425046 22
205.076 2372724.2 9
206.0605 1575520.2 6
206.0839 21560570 88
207.0917 216752480 890
208.0995 24461010 100
211.0868 710858.4 2
217.0763 2484685.2 10
218.0837 762415.5 3
219.068 570629.3 2
219.0921 402629.2 1
221.0708 855855.1 3
223.0627 630933.5 2
223.0866 5826357.5 23
234.0786 792814.1 3
235.0866 24644916 101
236.0944 72481352 297
238.0734 388142.1 1
239.0809 775580.8 3
240.0892 3711699 15
251.0816 1525044.1 6
252.0767 487066.6 2
268.0842 27678592 113
282.0869 533303.1 2
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