ACCESSION: MSBNK-Eawag-EQ368303
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0019-0090000000-6623ad5dc09e01b5a573
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0494 C5H6N+ 1 80.0495 -1.57
91.0542 C7H7+ 1 91.0542 -0.07
93.0572 C6H7N+ 1 93.0573 -0.54
104.0494 C7H6N+ 1 104.0495 -0.82
105.0334 C7H5O+ 1 105.0335 -0.58
105.0446 C6H5N2+ 1 105.0447 -0.9
106.065 C7H8N+ 1 106.0651 -1.18
116.0494 C8H6N+ 1 116.0495 -0.65
118.0651 C8H8N+ 1 118.0651 -0.3
130.0526 C8H6N2+ 1 130.0525 0.31
133.0523 C8H7NO+ 1 133.0522 0.49
144.0444 C9H6NO+ 1 144.0444 0
146.0474 C8H6N2O+ 1 146.0475 -0.51
151.0501 C7H7N2O2+ 1 151.0502 -0.56
158.0474 C9H6N2O+ 1 158.0475 -0.09
176.0455 C8H6N3O2+ 1 176.0455 0.04
177.0295 C8H5N2O3+ 1 177.0295 -0.05
179.0456 C8H7N2O3+ 1 179.0451 2.91
179.0731 C13H9N+ 1 179.073 0.61
180.0807 C13H10N+ 1 180.0808 -0.37
181.0883 C13H11N+ 1 181.0886 -1.55
187.0376 C9H5N3O2+ 1 187.0376 -0.26
191.0731 C14H9N+ 1 191.073 0.83
192.0806 C14H10N+ 1 192.0808 -0.97
193.0887 C14H11N+ 1 193.0886 0.36
194.0842 C13H10N2+ 1 194.0838 1.8
195.068 C13H9NO+ 1 195.0679 0.74
195.0916 C13H11N2+ 1 195.0917 -0.23
196.0757 C13H10NO+ 1 196.0757 0.15
196.0997 C13H12N2+ 1 196.0995 0.82
204.0404 C9H6N3O3+ 1 204.0404 0.36
206.084 C14H10N2+ 1 206.0838 0.83
207.0918 C14H11N2+ 1 207.0917 0.65
208.0995 C14H12N2+ 1 208.0995 0.24
209.0839 C14H11NO+ 1 209.0835 1.74
211.0865 C13H11N2O+ 1 211.0866 -0.38
218.0839 C15H10N2+ 1 218.0838 0.28
223.0868 C14H11N2O+ 1 223.0866 0.94
224.0946 C14H12N2O+ 1 224.0944 0.78
225.0659 C13H9N2O2+ 1 225.0659 0.07
235.0867 C15H11N2O+ 1 235.0866 0.3
236.0944 C15H12N2O+ 1 236.0944 -0.1
237.0659 C14H9N2O2+ 1 237.0659 0.15
237.0893 C14H11N3O+ 1 237.0897 -1.32
238.0735 C14H10N2O2+ 1 238.0737 -0.63
239.0815 C14H11N2O2+ 1 239.0815 -0.18
240.0891 C14H12N2O2+ 1 240.0893 -0.75
251.0814 C15H11N2O2+ 1 251.0815 -0.29
253.0845 C14H11N3O2+ 1 253.0846 -0.23
254.0924 C14H12N3O2+ 1 254.0924 -0.13
265.0841 C15H11N3O2+ 1 265.0846 -1.92
268.0843 C15H12N2O3+ 1 268.0842 0.06
270.0883 C14H12N3O3+ 1 270.0873 3.82
282.0872 C15H12N3O3+ 1 282.0873 -0.45
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
80.0494 893821.4 1
91.0542 12006489 26
93.0572 730062.6 1
104.0494 641856.8 1
105.0334 1270710.6 2
105.0446 627908.2 1
106.065 590423.9 1
116.0494 547032.8 1
118.0651 1086262.9 2
130.0526 2116817.2 4
133.0523 943000.2 2
144.0444 496785.5 1
146.0474 564782.8 1
151.0501 3150284.8 6
158.0474 9818682 21
176.0455 18074358 39
177.0295 1280056.2 2
179.0456 880781.6 1
179.0731 1483641.9 3
180.0807 15676811 34
181.0883 618026.6 1
187.0376 3641273 7
191.0731 1296073.9 2
192.0806 987453.8 2
193.0887 1563796 3
194.0842 504391.2 1
195.068 1696153.5 3
195.0916 1263320.5 2
196.0757 11366785 24
196.0997 1700502.6 3
204.0404 5667756.5 12
206.084 478259 1
207.0918 14534324 31
208.0995 21904572 48
209.0839 1544249 3
211.0865 1588452.8 3
218.0839 983726.4 2
223.0868 2272667.5 4
224.0946 2660838.8 5
225.0659 1036441.1 2
235.0867 24601894 53
236.0944 455826624 999
237.0659 4213569.5 9
237.0893 1634274.2 3
238.0735 621807.2 1
239.0815 3154172.5 6
240.0891 4188106.8 9
251.0814 15389252 33
253.0845 2636802.2 5
254.0924 19066424 41
265.0841 981912.3 2
268.0843 162851408 356
270.0883 790369.9 1
282.0872 324061824 710
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