ACCESSION: MSBNK-Eawag-EQ368306
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-053r-0930000000-670ac85a651f0faf0d7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.52
53.0386 C4H5+ 1 53.0386 -0.31
64.0308 C5H4+ 1 64.0308 1.38
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 -0.48
76.0306 C6H4+ 1 76.0308 -1.73
77.0384 C6H5+ 1 77.0386 -1.64
78.0338 C5H4N+ 1 78.0338 -0.58
78.0464 C6H6+ 1 78.0464 -0.28
79.0416 C5H5N+ 1 79.0417 -0.39
80.0256 C5H4O+ 1 80.0257 -0.58
80.0494 C5H6N+ 1 80.0495 -1.19
89.0385 C7H5+ 1 89.0386 -0.86
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 0.15
92.0495 C6H6N+ 1 92.0495 0.26
93.0573 C6H7N+ 1 93.0573 0.53
95.0491 C6H7O+ 1 95.0491 -0.22
96.0443 C5H6NO+ 1 96.0444 -1.36
103.0416 C7H5N+ 1 103.0417 -0.1
104.0494 C7H6N+ 1 104.0495 -0.34
105.0334 C7H5O+ 1 105.0335 -0.49
105.0447 C6H5N2+ 1 105.0447 0.05
105.0573 C7H7N+ 1 105.0573 0.09
106.065 C7H8N+ 1 106.0651 -0.71
115.0542 C9H7+ 1 115.0542 -0.14
116.0494 C8H6N+ 1 116.0495 -0.22
117.0209 C7H3NO+ 1 117.0209 -0.3
117.0573 C8H7N+ 1 117.0573 0.17
118.0526 C7H6N2+ 1 118.0525 0.09
118.0652 C8H8N+ 1 118.0651 0.21
128.062 C10H8+ 1 128.0621 -0.72
129.0447 C8H5N2+ 1 129.0447 -0.19
130.0526 C8H6N2+ 1 130.0525 0.23
131.0604 C8H7N2+ 1 131.0604 0.04
133.0397 C7H5N2O+ 1 133.0396 0.53
133.0523 C8H7NO+ 1 133.0522 0.41
134.0473 C7H6N2O+ 1 134.0475 -0.93
135.0315 C7H5NO2+ 1 135.0315 -0.15
139.054 C11H7+ 1 139.0542 -1.34
140.0496 C10H6N+ 1 140.0495 0.89
140.062 C11H8+ 1 140.0621 -0.15
141.0698 C11H9+ 1 141.0699 -0.76
143.0729 C10H9N+ 1 143.073 0
151.0544 C12H7+ 1 151.0542 1.15
152.0621 C12H8+ 1 152.0621 0.12
153.0699 C12H9+ 1 153.0699 0.22
154.0652 C11H8N+ 1 154.0651 0.42
155.0601 C10H7N2+ 1 155.0604 -2.03
155.0729 C11H9N+ 1 155.073 -0.2
156.0809 C11H10N+ 1 156.0808 0.54
157.0396 C9H5N2O+ 1 157.0396 0.07
158.0474 C9H6N2O+ 1 158.0475 -0.47
159.0553 C9H7N2O+ 1 159.0553 -0.12
162.0425 C8H6N2O2+ 1 162.0424 0.69
163.0542 C13H7+ 1 163.0542 -0.22
164.062 C13H8+ 1 164.0621 -0.13
165.0699 C13H9+ 1 165.0699 0.26
166.0652 C12H8N+ 1 166.0651 0.63
166.0774 C13H10+ 1 166.0777 -1.76
167.073 C12H9N+ 1 167.073 0.47
167.085 C13H11+ 1 167.0855 -3.21
168.0572 C12H8O+ 1 168.057 1.45
168.0684 C11H8N2+ 1 168.0682 1.25
168.0807 C12H10N+ 1 168.0808 -0.21
169.0649 C12H9O+ 1 169.0648 0.58
170.0599 C11H8NO+ 1 170.06 -0.71
176.0459 C8H6N3O2+ 1 176.0455 2.31
177.0577 C13H7N+ 1 177.0573 2.37
178.0652 C13H8N+ 1 178.0651 0.42
179.0729 C13H9N+ 1 179.073 0
180.0807 C13H10N+ 1 180.0808 -0.2
181.076 C12H9N2+ 1 181.076 -0.25
181.0887 C13H11N+ 1 181.0886 0.33
182.0599 C12H8NO+ 1 182.06 -0.72
182.0835 C12H10N2+ 1 182.0838 -2.09
190.0651 C14H8N+ 1 190.0651 -0.08
191.0729 C14H9N+ 1 191.073 -0.21
192.0681 C13H8N2+ 1 192.0682 -0.31
192.0807 C14H10N+ 1 192.0808 -0.24
193.076 C13H9N2+ 1 193.076 -0.18
193.0886 C14H11N+ 1 193.0886 0.2
194.0599 C13H8NO+ 1 194.06 -0.67
194.0839 C13H10N2+ 1 194.0838 0.47
194.0964 C14H12N+ 1 194.0964 -0.29
195.0917 C13H11N2+ 1 195.0917 0.23
196.052 C13H8O2+ 1 196.0519 0.56
196.0756 C13H10NO+ 1 196.0757 -0.46
205.0761 C14H9N2+ 1 205.076 0.46
206.084 C14H10N2+ 1 206.0838 0.54
207.0917 C14H11N2+ 1 207.0917 0.36
208.076 C14H10NO+ 1 208.0757 1.49
208.0995 C14H12N2+ 1 208.0995 0.24
211.0627 C13H9NO2+ 1 211.0628 -0.28
216.0683 C15H8N2+ 1 216.0682 0.51
217.0761 C15H9N2+ 1 217.076 0.21
218.0839 C15H10N2+ 1 218.0838 0.09
221.0709 C14H9N2O+ 1 221.0709 -0.13
223.0865 C14H11N2O+ 1 223.0866 -0.36
234.0786 C15H10N2O+ 1 234.0788 -0.74
235.0866 C15H11N2O+ 1 235.0866 0.09
236.0944 C15H12N2O+ 1 236.0944 -0.1
238.0733 C14H10N2O2+ 1 238.0737 -1.47
240.0894 C14H12N2O2+ 1 240.0893 0.38
268.0843 C15H12N2O3+ 1 268.0842 0.28
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
51.0229 432774.2 1
53.0386 1612678 6
64.0308 662929.8 2
65.0386 1609602.2 6
66.0464 978556.7 3
76.0306 937532.1 3
77.0384 3583300.8 13
78.0338 661627.8 2
78.0464 4152351.8 15
79.0416 3855828.8 14
80.0256 537809.9 2
80.0494 846681.8 3
89.0385 1409884.1 5
90.0464 1232172.9 4
91.0542 18045502 68
92.0495 422482.1 1
93.0573 2406092.8 9
95.0491 3745748.8 14
96.0443 561565.6 2
103.0416 13548132 51
104.0494 37186304 141
105.0334 780056.8 2
105.0447 3900610 14
105.0573 6054219.5 23
106.065 1031074.3 3
115.0542 1100299.9 4
116.0494 5657960.5 21
117.0209 793954.1 3
117.0573 1889102.5 7
118.0526 1393422.9 5
118.0652 424186.3 1
128.062 1544942.2 5
129.0447 14463659 55
130.0526 16648141 63
131.0604 2156534.8 8
133.0397 695874.8 2
133.0523 886983.8 3
134.0473 429070.2 1
135.0315 376265.3 1
139.054 655295.9 2
140.0496 1093124 4
140.062 1265907.5 4
141.0698 1428969.1 5
143.0729 447582.5 1
151.0544 1150016.5 4
152.0621 26788668 102
153.0699 27957222 106
154.0652 2844140.2 10
155.0601 690383.4 2
155.0729 692090 2
156.0809 1689909.9 6
157.0396 1480979.1 5
158.0474 526133.9 2
159.0553 1042814.6 3
162.0425 1679352.5 6
163.0542 2464841.8 9
164.062 7409998.5 28
165.0699 15768383 60
166.0652 3320619.8 12
166.0774 894235.1 3
167.073 10615738 40
167.085 2825314 10
168.0572 2345440.8 8
168.0684 3965920 15
168.0807 6917113 26
169.0649 2018026.9 7
170.0599 408444.9 1
176.0459 342587 1
177.0577 863195.2 3
178.0652 8795147 33
179.0729 17844106 68
180.0807 262148176 999
181.076 1270440.4 4
181.0887 1320793.9 5
182.0599 345002.3 1
182.0835 375108 1
190.0651 76229464 290
191.0729 20569208 78
192.0681 4743004.5 18
192.0807 12139443 46
193.076 4198383.5 15
193.0886 5585135 21
194.0599 885107.6 3
194.0839 3142575.5 11
194.0964 2849924 10
195.0917 4564583.5 17
196.052 443196.3 1
196.0756 3629851.5 13
205.0761 9769345 37
206.084 49924116 190
207.0917 135966528 518
208.076 1182302.8 4
208.0995 5352829 20
211.0627 606146.6 2
216.0683 452158.6 1
217.0761 2424579.5 9
218.0839 436852.2 1
221.0709 976796.6 3
223.0865 2117218 8
234.0786 1138856.6 4
235.0866 7477024 28
236.0944 6506447.5 24
238.0733 516513.8 1
240.0894 588484.2 2
268.0843 2488352.8 9
//
