ACCESSION: MSBNK-Eawag-EQ368355
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 280.0723
MS$FOCUSED_ION: PRECURSOR_M/Z 280.0728
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$SPLASH: splash10-006x-0980000000-f78bdd1a7e391dbaad48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
64.0193 C4H2N- 1 64.0193 0.74
65.0146 C3HN2- 1 65.0145 0.59
65.9986 C3NO- 1 65.9985 1.1
68.0143 C3H2NO- 1 68.0142 1.07
101.0396 C8H5- 1 101.0397 -1.13
115.0555 C9H7- 1 115.0553 1.44
117.0347 C8H5O- 1 117.0346 0.7
140.0508 C10H6N- 1 140.0506 1.34
141.0346 C10H5O- 1 141.0346 -0.06
146.0247 C8H4NO2- 1 146.0248 -0.49
152.0509 C11H6N- 1 152.0506 2.42
155.0253 C9H3N2O- 1 155.0251 1.44
164.0508 C12H6N- 1 164.0506 1.26
165.0583 C12H7N- 1 165.0584 -0.65
166.0663 C12H8N- 1 166.0662 0.4
167.05 C12H7O- 1 167.0502 -1.13
177.0588 C13H7N- 1 177.0584 2.05
178.0661 C13H8N- 1 178.0662 -0.63
181.0535 C12H7NO- 1 181.0533 0.87
182.0611 C12H8NO- 1 182.0611 -0.15
192.0457 C13H6NO- 1 192.0455 1.06
193.053 C13H7NO- 1 193.0533 -1.72
194.0612 C13H8NO- 1 194.0611 0.12
195.0563 C12H7N2O- 1 195.0564 -0.65
205.0532 C14H7NO- 1 205.0533 -0.5
206.0612 C14H8NO- 1 206.0611 0.21
207.0564 C13H7N2O- 1 207.0564 0.21
207.0688 C14H9NO- 1 207.069 -0.88
209.048 C13H7NO2- 1 209.0482 -1.18
210.0559 C13H8NO2- 1 210.0561 -0.68
221.0482 C14H7NO2- 1 221.0482 -0.21
222.0562 C14H8NO2- 1 222.0561 0.49
223.0516 C13H7N2O2- 1 223.0513 1.47
223.064 C14H9NO2- 1 223.0639 0.69
224.0717 C14H10NO2- 1 224.0717 0.08
232.0642 C15H8N2O- 1 232.0642 -0.09
235.0508 C14H7N2O2- 1 235.0513 -2.05
236.0592 C14H8N2O2- 1 236.0591 0.27
248.0597 C15H8N2O2- 1 248.0591 2.35
251.0463 C14H7N2O3- 1 251.0462 0.22
252.0541 C14H8N2O3- 1 252.054 0.27
253.0614 C14H9N2O3- 1 253.0619 -1.8
278.0568 C15H8N3O3- 1 278.0571 -1.06
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
50.0036 69736.5 1
64.0193 185071.7 3
65.0146 154514.7 2
65.9986 269960.4 4
68.0143 150940.3 2
101.0396 482047.8 8
115.0555 204926.9 3
117.0347 217867.2 3
140.0508 166361.4 2
141.0346 352049.8 5
146.0247 134012.6 2
152.0509 172968.6 2
155.0253 413060.9 7
164.0508 145706 2
165.0583 226170.3 3
166.0663 22086364 375
167.05 254228 4
177.0588 123324.7 2
178.0661 180694.3 3
181.0535 380334.1 6
182.0611 295154.7 5
192.0457 156068.4 2
193.053 135347.1 2
194.0612 58796632 999
195.0563 2106131.2 35
205.0532 1183024.1 20
206.0612 3183001.8 54
207.0564 229125.3 3
207.0688 300502.7 5
209.048 457642.8 7
210.0559 707059.3 12
221.0482 426311.1 7
222.0562 56769472 964
223.0516 188057.3 3
223.064 788049.5 13
224.0717 2249374.5 38
232.0642 118979.9 2
235.0508 301694.9 5
236.0592 174599.6 2
248.0597 127892.5 2
251.0463 1827477.6 31
252.0541 14214616 241
253.0614 342373.1 5
278.0568 372267 6
//
