ACCESSION: MSBNK-Athens_Univ-AU161104
RECORD_TITLE: Nordiazepam; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1611
CH$NAME: Nordiazepam
CH$NAME: 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClN2O
CH$EXACT_MASS: 270.0559907
CH$SMILES: ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
CH$LINK: CAS
1088-11-5
CH$LINK: CHEBI
111762
CH$LINK: PUBCHEM
CID:2997
CH$LINK: INCHIKEY
AKPLHCDWDRPJGD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2890
CH$LINK: COMPTOX
DTXSID2049000
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 271.0627
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0633
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-05mo-0950000000-9f91849bf0ea300eddf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0147 C6H6Cl+ 2 113.0153 -5.06
116.0489 C8H6N+ 1 116.0495 -5.31
117.0567 C8H7N+ 1 117.0573 -5.29
118.0619 ClH11N4O+ 2 118.0616 2.75
123.0015 C7H4Cl+ 1 122.9996 15.01
127.017 C9H3O+ 2 127.0178 -6.52
128.0204 CH7ClN3O2+ 1 128.0221 -13.82
129.0437 C8H5N2+ 2 129.0447 -8.17
130.0514 C8H6N2+ 2 130.0525 -8.88
131.0573 C2H12ClN2O2+ 2 131.0582 -6.68
133.05 C8H7NO+ 2 133.0522 -16.42
138.0092 C10H2O+ 2 138.01 -5.97
139.0153 C10H3O+ 2 139.0178 -18.27
140.0252 C7H7ClN+ 1 140.0262 -6.8
141.0289 C6[13]CH7ClN+ 1 141.0293 -2.84
142.0225 C7H7[37]ClN+ 1 142.0232 -4.93
144.0449 C6H9ClN2+ 2 144.0449 0.3
150.0096 C11H2O+ 2 150.01 -2.52
151.0139 C3H6ClN3O2+ 2 151.0143 -2.8
151.0528 C12H7+ 1 151.0542 -9.57
152.0614 C12H8+ 1 152.0621 -4.54
153.0685 C12H9+ 1 153.0699 -9.21
158.0464 C9H6N2O+ 2 158.0475 -6.78
163.0039 C11HNO+ 2 163.0053 -8.18
164.0119 C11H2NO+ 2 164.0131 -7.16
164.0626 C13H8+ 1 164.0621 3.44
165.0203 C8H6ClN2+ 1 165.0214 -6.4
166.005 C8H5ClNO+ 1 166.0054 -2.61
166.0233 C7[13]CH6ClN2+ 1 166.0243 -6.02
167.0162 C8H6[37]ClN2+ 1 167.0186 -14.37
168.0006 C14+ 1 167.9995 6.69
168.0198 C7[13]CH6[37]ClN2+ 1 168.0214 -9.52
178.0639 C13H8N+ 1 178.0651 -6.84
179.0722 C13H9N+ 1 179.073 -4.2
180.0795 C13H10N+ 1 180.0808 -7.3
181.0864 C13H11N+ 1 181.0886 -12.37
182.0854 C12H10N2+ 1 182.0838 8.54
182.0929 C13H12N+ 1 182.0964 -19.22
190.0634 C14H8N+ 1 190.0651 -9.18
191.0714 C14H9N+ 1 191.073 -8.19
192.077 C14H10N+ 1 192.0808 -19.6
193.0158 C9H6ClN2O+ 1 193.0163 -2.62
193.0876 C14H11N+ 1 193.0886 -5.42
194.0894 C9H12N3O2+ 1 194.0924 -15.48
199.03 C13H8Cl+ 2 199.0309 -4.32
200.0314 C9H4N4O2+ 2 200.0329 -7.58
201.0321 C15H5O+ 2 201.0335 -6.85
206.0602 C14H8NO+ 2 206.06 0.63
206.0826 C14H10N2+ 1 206.0838 -6.11
207.0664 C14H9NO+ 2 207.0679 -6.99
207.0905 C14H11N2+ 1 207.0917 -5.44
208.0985 C14H12N2+ 1 208.0995 -4.94
209.0805 C14H11NO+ 1 209.0835 -14.45
214.0408 C13H9ClN+ 1 214.0418 -4.87
215.0423 C8H10ClN3O2+ 1 215.0456 -15.18
216.0386 C13H9ClO+ 1 216.0336 22.71
216.0554 C13H11ClN+ 1 216.0575 -9.47
217.0804 C15H9N2+ 1 217.076 20.09
218.0516 C13H11ClO+ 2 218.0493 10.74
218.0825 C15H10N2+ 1 218.0838 -6.29
219.0672 C15H9NO+ 2 219.0679 -3.05
219.0858 C10H11N4O2+ 1 219.0877 -8.34
224.023 C14H7ClN+ 1 224.0262 -13.98
226.0406 C14H9ClN+ 1 226.0418 -5.52
227.0472 C14H10ClN+ 1 227.0496 -10.85
228.0381 C14H9ClO+ 1 228.0336 19.73
229.0441 C14H10ClO+ 2 229.0415 11.38
235.0869 C15H11N2O+ 1 235.0866 1.23
241.0512 C14H10ClN2+ 1 241.0527 -6.22
242.0355 C14H9ClNO+ 1 242.0367 -5.16
242.0581 C14H11ClN2+ 1 242.0605 -10.08
243.05 C14H10ClNO+ 1 243.0445 22.27
243.0691 C14H12ClN2+ 1 243.0684 3.1
244.0566 C14H11ClNO+ 1 244.0524 17.15
244.0716 C15H8N4+ 1 244.0743 -11.09
245.0652 C14H12ClNO+ 1 245.0602 20.35
252.0449 C15H9ClN2+ 1 252.0449 0.19
253.0497 C15H10ClN2+ 1 253.0527 -11.87
271.062 C15H12ClN2O+ 1 271.0633 -4.49
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
113.0147 308 9
116.0489 2036 60
117.0567 700 20
118.0619 428 12
123.0015 320 9
127.017 1684 49
128.0204 344 10
129.0437 1152 33
130.0514 2376 70
131.0573 412 12
133.05 1152 33
138.0092 4092 120
139.0153 392 11
140.0252 33872 999
141.0289 3048 89
142.0225 10960 323
144.0449 312 9
150.0096 1912 56
151.0139 448 13
151.0528 360 10
152.0614 676 19
153.0685 404 11
158.0464 5748 169
163.0039 540 15
164.0119 572 16
164.0626 320 9
165.0203 25548 753
166.005 2804 82
166.0233 2260 66
167.0162 5916 174
168.0006 644 18
168.0198 1008 29
178.0639 788 23
179.0722 960 28
180.0795 5344 157
181.0864 2132 62
182.0854 344 10
182.0929 324 9
190.0634 3152 92
191.0714 6876 202
192.077 1036 30
193.0158 1232 36
193.0876 3028 89
194.0894 316 9
199.03 848 25
200.0314 364 10
201.0321 560 16
206.0602 328 9
206.0826 1872 55
207.0664 2016 59
207.0905 6544 193
208.0985 29044 856
209.0805 764 22
214.0408 3488 102
215.0423 876 25
216.0386 880 25
216.0554 1132 33
217.0804 600 17
218.0516 368 10
218.0825 2624 77
219.0672 900 26
219.0858 428 12
224.023 316 9
226.0406 4548 134
227.0472 2872 84
228.0381 1952 57
229.0441 472 13
235.0869 1364 40
241.0512 3720 109
242.0355 556 16
242.0581 1588 46
243.05 1004 29
243.0691 2236 65
244.0566 576 16
244.0716 480 14
245.0652 744 21
252.0449 312 9
253.0497 416 12
271.062 5012 147
//
