ACCESSION: MSBNK-Athens_Univ-AU161103
RECORD_TITLE: Nordiazepam; LC-ESI-QTOF; MS2; CE: 30 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 30 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 271.0625
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: splash10-00dl-0590000000-6667f22f2eaaa4d7d444
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0478 C8H6N+ 1 116.0495 -14.2
117.0559 C8H7N+ 1 117.0573 -11.68
118.0641 C8H8N+ 1 118.0651 -8.68
127.0177 C9H3O+ 2 127.0178 -0.8
129.0449 C8H5N2+ 2 129.0447 1.18
130.05 C8H6N2+ 1 130.0525 -19.31
133.0512 C8H7NO+ 2 133.0522 -7.7
138.0096 C10H2O+ 2 138.01 -2.77
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
143.0249 C6[13]CH7[37]ClN+ 1 143.0263 -9.79
144.0437 C9H6NO+ 2 144.0444 -4.6
150.0084 C11H2O+ 2 150.01 -10.62
152.0038 C8H5ClO+ 2 152.0023 9.39
158.0461 C9H6N2O+ 2 158.0475 -8.78
164.0116 C11H2NO+ 2 164.0131 -9.39
165.0203 C8H6ClN2+ 1 165.0214 -6.4
166.0043 C8H5ClNO+ 1 166.0054 -6.98
166.0233 C7[13]CH6ClN2+ 1 166.0243 -6.02
167.0162 C8H6[37]ClN2+ 1 167.0186 -14.37
168.0009 C14+ 1 167.9995 8.82
168.0198 C7[13]CH6[37]ClN2+ 1 168.0214 -9.52
170.0163 C14H2+ 1 170.0151 7.12
180.0789 C13H10N+ 1 180.0808 -10.44
181.0873 C13H11N+ 1 181.0886 -6.95
190.0641 C14H8N+ 1 190.0651 -5.58
191.0716 C14H9N+ 1 191.073 -6.86
192.0754 C9H10N3O2+ 1 192.0768 -7.15
193.0145 C9H6ClN2O+ 1 193.0163 -9.45
193.0873 C14H11N+ 1 193.0886 -6.74
195.0124 C15HN+ 1 195.0104 10.42
199.0307 C13H8Cl+ 2 199.0309 -1.19
206.0831 C14H10N2+ 1 206.0838 -3.51
207.0677 C14H9NO+ 2 207.0679 -0.98
207.0909 C14H11N2+ 1 207.0917 -3.52
208.0986 C14H12N2+ 1 208.0995 -4.16
209.083 C14H11NO+ 1 209.0835 -2.24
214.0403 C13H9ClN+ 1 214.0418 -7.2
215.0453 C13H10ClN+ 1 215.0496 -20.18
216.0388 C7H9ClN4O2+ 2 216.0409 -9.72
216.0569 C13H11ClN+ 1 216.0575 -2.43
217.0762 C15H9N2+ 1 217.076 0.96
218.054 C13H11ClO+ 1 218.0493 21.65
218.0819 C15H10N2+ 1 218.0838 -8.9
219.067 C15H9NO+ 2 219.0679 -4.03
226.0406 C14H9ClN+ 1 226.0418 -5.2
227.047 C14H10ClN+ 1 227.0496 -11.77
228.0383 C14H9ClO+ 1 228.0336 20.23
229.0453 C14H10ClO+ 1 229.0415 16.53
235.0869 C15H11N2O+ 1 235.0866 1.42
236.093 C15H12N2O+ 1 236.0944 -5.86
241.0524 C14H10ClN2+ 1 241.0527 -1.36
242.0343 C14H9ClNO+ 1 242.0367 -9.8
242.059 C14H11ClN2+ 1 242.0605 -6.45
243.0677 C14H12ClN2+ 1 243.0684 -2.87
244.0696 C13[13]CH12ClN2+ 1 244.0714 -7.37
245.0643 C14H12[37]ClN2+ 1 245.0657 -5.71
246.066 C15H8N3O+ 2 246.0662 -0.8
253.053 C15H10ClN2+ 1 253.0527 1.15
255.0475 C15H10ClNO+ 1 255.0445 11.41
271.0628 C15H12ClN2O+ 1 271.0633 -1.68
272.0659 C14[13]CH12ClN2O+ 1 272.0664 -1.84
273.0599 C15H12[37]ClN2O+ 1 273.0607 -2.93
274.0627 C14[13]CH12[37]ClN2O+ 1 274.0634 -2.55
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
116.0478 880 14
117.0559 504 8
118.0641 336 5
127.0177 636 10
129.0449 368 5
130.05 660 10
133.0512 748 11
138.0096 932 14
140.0252 33564 536
141.0289 2788 44
142.0225 7680 123
143.0249 348 5
144.0437 796 12
150.0084 924 14
152.0038 336 5
158.0461 5404 86
164.0116 360 5
165.0201 25036 399
166.0043 2248 35
166.0233 1824 29
167.0162 6188 98
168.0009 856 13
168.0198 1576 25
170.0163 480 7
180.0789 1192 19
181.0873 784 12
190.0641 884 14
191.0716 2160 34
192.0754 380 6
193.0145 3172 50
193.0873 2392 38
195.0124 948 15
199.0307 492 7
206.0831 1048 16
207.0677 752 11
207.0909 2820 44
208.0986 27300 435
209.083 708 11
214.0403 3108 49
215.0453 484 7
216.0388 1208 19
216.0569 1464 23
217.0762 372 5
218.054 456 7
218.0819 1608 25
219.067 1244 19
226.0406 6556 104
227.047 1684 26
228.0383 1956 31
229.0453 444 7
235.0869 960 15
236.093 640 10
241.0524 1440 22
242.0343 456 7
242.059 2880 45
243.0677 13736 219
244.0696 2088 33
245.0643 3784 60
246.066 740 11
253.053 1196 19
255.0475 452 7
271.0628 62612 999
272.0659 9688 155
273.0599 16588 264
274.0627 1508 24
//
