ACCESSION: MSBNK-Athens_Univ-AU161105
RECORD_TITLE: Nordiazepam; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 9.0 min
AC$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 271.063
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: splash10-052f-0940000000-113f94a665f60922a3cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.049 C8H6N+ 1 116.0495 -4.08
117.0558 C8H7N+ 1 117.0573 -13.23
122.9986 C7H4Cl+ 1 122.9996 -8.48
123.9942 C9O+ 2 123.9944 -1.73
127.0171 C9H3O+ 2 127.0178 -5.75
129.0145 ClH6N4O2+ 1 129.0174 -22.65
129.0439 C8H5N2+ 2 129.0447 -6.12
130.0512 C8H6N2+ 1 130.0525 -10.68
131.059 C8H7N2+ 1 131.0604 -10.41
137.0033 C7H4ClN+ 2 137.0027 4.65
138.0094 C10H2O+ 2 138.01 -4.41
139.0127 C2H6ClN3O2+ 1 139.0143 -11.71
140.025 C10H4O+ 2 140.0257 -4.56
141.0281 C2H8ClN3O2+ 1 141.03 -13.21
142.0222 CH7ClN4O2+ 1 142.0252 -21.46
143.0264 C7H8ClO+ 2 143.0258 4.32
150.01 C11H2O+ 2 150.01 -0.38
151.0536 C12H7+ 1 151.0542 -4.39
152.0607 C12H8+ 1 152.0621 -9.08
153.0678 C12H9+ 1 153.0699 -13.77
158.0465 C9H6N2O+ 2 158.0475 -6.31
163.0053 C11HNO+ 2 163.0053 0.21
163.0538 C13H7+ 1 163.0542 -2.92
164.0131 C11H2NO+ 2 164.0131 -0.18
164.0606 C13H8+ 1 164.0621 -8.81
165.0203 C11H3NO+ 2 165.0209 -3.69
165.069 C13H9+ 1 165.0699 -5.25
166.0045 C8H5ClNO+ 1 166.0054 -5.76
166.023 C3H7ClN4O2+ 1 166.0252 -13.21
166.0721 C8H10N2O2+ 1 166.0737 -9.47
167.0723 C12H9N+ 1 167.073 -3.69
168.0009 C14+ 1 167.9995 8.84
169.0632 C12H9O+ 2 169.0648 -9.27
177.9904 C8H3ClN2O+ 1 177.9928 -13.9
178.0653 C13H8N+ 1 178.0651 1.08
179.0718 C13H9N+ 1 179.073 -6.32
180.0796 C13H10N+ 1 180.0808 -6.49
181.086 C13H11N+ 1 181.0886 -14.36
182.0807 C12H10N2+ 1 182.0838 -17.27
190.0645 C14H8N+ 1 190.0651 -3.1
191.0715 C14H9N+ 1 191.073 -7.4
192.0779 C14H10N+ 1 192.0808 -14.94
193.0169 C9H6ClN2O+ 1 193.0163 2.98
193.0856 C14H11N+ 1 193.0886 -15.51
194.0812 C13H10N2+ 1 194.0838 -13.84
194.0899 C9H12N3O2+ 1 194.0924 -13.11
199.0288 C14H3N2+ 2 199.0291 -1.25
200.0338 C14H4N2+ 1 200.0369 -15.43
201.0284 C7H8ClN3O2+ 2 201.03 -7.77
205.0749 C14H9N2+ 1 205.076 -5.42
206.0586 C14H8NO+ 2 206.06 -6.97
206.0825 C14H10N2+ 1 206.0838 -6.71
207.0672 C14H9NO+ 2 207.0679 -3.1
207.0898 C14H11N2+ 1 207.0917 -9.18
208.0983 C14H12N2+ 1 208.0995 -5.74
214.0413 C13H9ClN+ 1 214.0418 -2.57
215.0463 C13H10ClN+ 1 215.0496 -15.55
216.0375 C13H9ClO+ 1 216.0336 17.72
216.0589 C13H11ClN+ 1 216.0575 6.84
217.0749 C15H9N2+ 1 217.076 -5.15
218.0824 C15H10N2+ 1 218.0838 -6.88
219.0662 C15H9NO+ 2 219.0679 -7.77
220.0719 C15H10NO+ 1 220.0757 -17.24
226.04 C14H9ClN+ 1 226.0418 -8
227.0479 C14H10ClN+ 1 227.0496 -7.47
228.0401 C13H9ClN2+ 1 228.0449 -20.93
228.0491 C13H9ClN2+ 1 228.0449 18.49
229.0464 C14H10ClO+ 1 229.0415 21.63
235.0851 C15H11N2O+ 1 235.0866 -6.37
241.0522 C14H10ClN2+ 1 241.0527 -2.04
242.0567 C14H11ClN2+ 1 242.0605 -15.85
243.0491 C14H10ClNO+ 1 243.0445 18.74
243.0643 C14H12ClN2+ 1 243.0684 -16.48
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
116.049 1096 66
117.0558 700 42
122.9986 768 46
123.9942 472 28
127.0171 1564 95
129.0145 752 45
129.0439 2532 153
130.0512 2668 162
131.059 892 54
137.0033 312 18
138.0094 6580 399
139.0127 712 43
140.025 16444 999
141.0281 1444 87
142.0222 5392 327
143.0264 332 20
150.01 740 44
151.0536 824 50
152.0607 1692 102
153.0678 776 47
158.0465 1816 110
163.0053 1000 60
163.0538 868 52
164.0131 352 21
164.0606 1508 91
165.0203 11856 720
165.069 2264 137
166.0045 1240 75
166.023 1108 67
166.0721 504 30
167.0723 384 23
168.0009 496 30
169.0632 812 49
177.9904 312 18
178.0653 1400 85
179.0718 2572 156
180.0796 11072 672
181.086 2444 148
182.0807 308 18
190.0645 9476 575
191.0715 6676 405
192.0779 1720 104
193.0169 388 23
193.0856 1812 110
194.0812 300 18
194.0899 504 30
199.0288 1792 108
200.0338 356 21
201.0284 656 39
205.0749 860 52
206.0586 460 27
206.0825 3508 213
207.0672 1280 77
207.0898 10752 653
208.0983 14704 893
214.0413 3096 188
215.0463 476 28
216.0375 976 59
216.0589 304 18
217.0749 852 51
218.0824 1272 77
219.0662 672 40
220.0719 372 22
226.04 1304 79
227.0479 1080 65
228.0401 492 29
228.0491 364 22
229.0464 456 27
235.0851 556 33
241.0522 3080 187
242.0567 792 48
243.0491 1064 64
243.0643 472 28
//
