ACCESSION: MSBNK-Eawag-EQ368304
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-000i-0390000000-38d5874ebcc0e05f411c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0463 C6H6+ 1 78.0464 -1.81
79.0416 C5H5N+ 1 79.0417 -1.27
80.0256 C5H4O+ 1 80.0257 -1.08
80.0494 C5H6N+ 1 80.0495 -0.69
91.0542 C7H7+ 1 91.0542 -0.07
93.0573 C6H7N+ 1 93.0573 0.21
103.0416 C7H5N+ 1 103.0417 -0.3
104.0494 C7H6N+ 1 104.0495 -1.11
105.0335 C7H5O+ 1 105.0335 -0.3
105.0448 C6H5N2+ 1 105.0447 0.62
105.0573 C7H7N+ 1 105.0573 -0.01
106.0526 C6H6N2+ 1 106.0525 0.19
106.0651 C7H8N+ 1 106.0651 -0.43
108.0443 C6H6NO+ 1 108.0444 -1.11
116.0494 C8H6N+ 1 116.0495 -0.82
118.0526 C7H6N2+ 1 118.0525 0.17
118.065 C8H8N+ 1 118.0651 -0.9
129.0447 C8H5N2+ 1 129.0447 -0.19
130.0526 C8H6N2+ 1 130.0525 0.08
131.0604 C8H7N2+ 1 131.0604 0.5
133.0395 C7H5N2O+ 1 133.0396 -0.75
133.0522 C8H7NO+ 1 133.0522 -0.19
144.0446 C9H6NO+ 1 144.0444 1.6
146.0472 C8H6N2O+ 1 146.0475 -1.6
148.0632 C8H8N2O+ 1 148.0631 0.24
151.05 C7H7N2O2+ 1 151.0502 -1.48
152.062 C12H8+ 1 152.0621 -0.27
153.0699 C12H9+ 1 153.0699 0.35
156.0807 C11H10N+ 1 156.0808 -0.74
157.0393 C9H5N2O+ 1 157.0396 -2.03
158.0475 C9H6N2O+ 1 158.0475 0.23
159.0553 C9H7N2O+ 1 159.0553 0.07
162.042 C8H6N2O2+ 1 162.0424 -2.03
164.062 C13H8+ 1 164.0621 -0.31
165.0421 C8H7NO3+ 1 165.042 0.09
165.0698 C13H9+ 1 165.0699 -0.28
166.0777 C13H10+ 1 166.0777 0.17
167.0727 C12H9N+ 1 167.073 -1.26
167.0853 C13H11+ 1 167.0855 -1.36
168.057 C12H8O+ 1 168.057 0.08
168.0684 C11H8N2+ 1 168.0682 1.13
168.0807 C12H10N+ 1 168.0808 -0.69
176.0455 C8H6N3O2+ 1 176.0455 0.15
177.0295 C8H5N2O3+ 1 177.0295 0.35
178.0651 C13H8N+ 1 178.0651 -0.03
179.0729 C13H9N+ 1 179.073 0
180.0807 C13H10N+ 1 180.0808 -0.14
181.0762 C12H9N2+ 1 181.076 0.86
181.0885 C13H11N+ 1 181.0886 -0.45
183.0917 C12H11N2+ 1 183.0917 -0.08
187.0377 C9H5N3O2+ 1 187.0376 0.23
190.065 C14H8N+ 1 190.0651 -0.71
191.0729 C14H9N+ 1 191.073 -0.11
192.0806 C14H10N+ 1 192.0808 -0.65
193.076 C13H9N2+ 1 193.076 -0.13
193.0886 C14H11N+ 1 193.0886 -0.06
194.0839 C13H10N2+ 1 194.0838 0.31
194.0964 C14H12N+ 1 194.0964 0.07
195.0679 C13H9NO+ 1 195.0679 0.18
195.0917 C13H11N2+ 1 195.0917 0.23
196.0757 C13H10NO+ 1 196.0757 0
196.0994 C13H12N2+ 1 196.0995 -0.71
204.0404 C9H6N3O3+ 1 204.0404 -0.04
205.0759 C14H9N2+ 1 205.076 -0.46
206.0605 C14H8NO+ 1 206.06 2.33
206.0839 C14H10N2+ 1 206.0838 0.1
207.0917 C14H11N2+ 1 207.0917 0.36
208.0996 C14H12N2+ 1 208.0995 0.29
209.0837 C14H11NO+ 1 209.0835 1.07
210.0794 C13H10N2O+ 1 210.0788 2.79
211.0867 C13H11N2O+ 1 211.0866 0.57
217.0762 C15H9N2+ 1 217.076 0.67
218.0839 C15H10N2+ 1 218.0838 0.09
219.0676 C15H9NO+ 1 219.0679 -0.98
222.0792 C14H10N2O+ 1 222.0788 1.83
223.0631 C14H9NO2+ 1 223.0628 1.26
223.0866 C14H11N2O+ 1 223.0866 -0.09
224.0943 C14H12N2O+ 1 224.0944 -0.38
225.0658 C13H9N2O2+ 1 225.0659 -0.33
235.0866 C15H11N2O+ 1 235.0866 0.17
236.0944 C15H12N2O+ 1 236.0944 -0.1
237.0659 C14H9N2O2+ 1 237.0659 -0.02
237.0898 C14H11N3O+ 1 237.0897 0.45
239.0811 C14H11N2O2+ 1 239.0815 -1.52
240.0893 C14H12N2O2+ 1 240.0893 -0.12
251.0814 C15H11N2O2+ 1 251.0815 -0.22
252.0768 C14H10N3O2+ 1 252.0768 0.23
253.0843 C14H11N3O2+ 1 253.0846 -1.02
254.0924 C14H12N3O2+ 1 254.0924 0.11
268.0843 C15H12N2O3+ 1 268.0842 0.06
270.0885 C14H12N3O3+ 1 270.0873 4.19
282.0872 C15H12N3O3+ 1 282.0873 -0.35
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
78.0463 512798.1 1
79.0416 699391.1 2
80.0256 526357.1 1
80.0494 1828914 5
91.0542 14130643 44
93.0573 2290695.5 7
103.0416 1707165.2 5
104.0494 5678940.5 17
105.0335 2008193.8 6
105.0448 891772.6 2
105.0573 5984608 18
106.0526 465356 1
106.0651 677905.4 2
108.0443 399785.6 1
116.0494 1520201.4 4
118.0526 1461108 4
118.065 571740.4 1
129.0447 1144712.1 3
130.0526 14460503 45
131.0604 446837.2 1
133.0395 613334.6 1
133.0522 3354458 10
144.0446 589172.4 1
146.0472 790375.1 2
148.0632 392587.2 1
151.05 1232991.9 3
152.062 1952076.4 6
153.0699 439764.1 1
156.0807 589459.3 1
157.0393 343204.3 1
158.0475 7085581.5 22
159.0553 947271.3 2
162.042 1238680.4 3
164.062 1749307.4 5
165.0421 631280.1 1
165.0698 1878326.5 5
166.0777 573740.2 1
167.0727 1237692.1 3
167.0853 803342.1 2
168.057 629242.4 1
168.0684 1437180.6 4
168.0807 1960917 6
176.0455 10496925 32
177.0295 803232 2
178.0651 427209.1 1
179.0729 10262171 32
180.0807 133711680 417
181.0762 342852.1 1
181.0885 2408051.5 7
183.0917 505947.8 1
187.0377 3110337.8 9
190.065 6135645 19
191.0729 7615079 23
192.0806 6683429.5 20
193.076 1664556.4 5
193.0886 4287002 13
194.0839 3428497 10
194.0964 4546533.5 14
195.0679 1607790.2 5
195.0917 4100393.2 12
196.0757 8916902 27
196.0994 1522901.4 4
204.0404 595792.8 1
205.0759 576248.5 1
206.0605 825329.4 2
206.0839 3639331.2 11
207.0917 130431432 406
208.0996 42219784 131
209.0837 669218.8 2
210.0794 450011 1
211.0867 2108146.8 6
217.0762 1209120 3
218.0839 1594960.1 4
219.0676 687503.6 2
222.0792 478514 1
223.0631 885649 2
223.0866 7503395.5 23
224.0943 1112325.4 3
225.0658 676413.2 2
235.0866 33339190 104
236.0944 320201664 999
237.0659 1367476.8 4
237.0898 621089.9 1
239.0811 2314052.8 7
240.0893 5785117 18
251.0814 7695197.5 24
252.0768 907351.1 2
253.0843 1063944.6 3
254.0924 2491253 7
268.0843 117328904 366
270.0885 566562.3 1
282.0872 17711010 55
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