ACCESSION: MSBNK-Athens_Univ-AU228605
RECORD_TITLE: Norfludiazepam; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2286
CH$NAME: Norfludiazepam
CH$NAME: Norflurazepam
CH$NAME: 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10ClFN2O
CH$EXACT_MASS: 288.0465688
CH$SMILES: c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)Cl)F
CH$IUPAC: InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
CH$LINK: CAS
2886-65-9
CH$LINK: CHEBI
135197
CH$LINK: PUBCHEM
CID:4540
CH$LINK: INCHIKEY
UVCOILFBWYKHHB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4381
CH$LINK: COMPTOX
DTXSID30183057
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 8.576 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$FOCUSED_ION: BASE_PEAK 342.0801
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0538
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-004l-0970000000-10e907c4c47874d328d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0446 C7H6F+ 1 109.0448 -2.33
113.0142 C4H2FN2O+ 4 113.0146 -3.07
122.0387 C7H5FN+ 2 122.0401 -10.7
122.9991 C7H4Cl+ 3 122.9996 -4.24
123.0244 C4H7ClFN+ 3 123.0246 -1.53
123.9947 C6H3ClN+ 3 123.9949 -0.94
124.9962 C7H4[37]Cl+ 1 124.9972 -7.88
127.017 C9H3O+ 3 127.0178 -6.71
129.0439 C8H5N2+ 3 129.0447 -6.17
130.0521 C8H6N2+ 3 130.0525 -3.38
131.0592 C8H7N2+ 2 131.0604 -9.3
133.0522 C8H7NO+ 3 133.0522 0.07
134.0389 C8H5FN+ 2 134.0401 -8.47
135.0457 C5H10ClNO+ 2 135.0445 8.57
136.0541 C8H7FN+ 2 136.0557 -11.49
137.0017 C10HO+ 3 137.0022 -3.51
138.0094 C10H2O+ 3 138.01 -4.69
139.0138 C9[13]CH2O+ 1 139.0139 -1.19
140.0252 C7H7ClN+ 3 140.0262 -7.1
141.0283 C6[13]CH7ClN+ 1 141.0301 -12.12
142.0221 C7H7[37]ClN+ 1 142.0238 -11.59
143.0259 C7H8ClO+ 3 143.0258 0.54
150.0092 C8H5ClN+ 3 150.0105 -8.65
150.0453 C12H6+ 3 150.0464 -7.16
151.053 C12H7+ 3 151.0542 -8.23
152.0071 C8H5[37]ClN+ 1 152.0081 -6.48
152.0609 C12H8+ 2 152.0621 -7.25
153.0595 C5H11ClFN2+ 3 153.0589 3.49
158.0466 C9H6N2O+ 2 158.0475 -5.19
159.0488 C10H6FN+ 1 159.0479 5.51
163.0048 C11HNO+ 3 163.0053 -2.84
163.053 C13H7+ 3 163.0542 -7.23
164.0012 C10N2O+ 2 164.0005 4.14
164.0112 C11H2NO+ 3 164.0131 -11.52
164.0607 C13H8+ 2 164.0621 -8.02
165.0203 C8H6ClN2+ 3 165.0214 -6.93
166.004 C8H5ClNO+ 1 166.0054 -8.41
166.0252 C7[13]CH6ClN2+ 1 166.0253 -0.56
166.0648 C12H8N+ 2 166.0651 -1.75
167.017 C8H6[37]ClN2+ 1 167.019 -12.14
168.0004 C8H5[37]ClNO+ 1 168.003 -15.52
168.0203 C8H7ClNO+ 2 168.0211 -4.63
168.0553 C12H8O+ 2 168.057 -10.11
169.0637 C12H9O+ 1 169.0648 -6.61
170.0512 C12H7F+ 3 170.0526 -8.42
171.0581 C12H8F+ 2 171.0605 -13.75
172.0549 C11H7FN+ 2 172.0557 -4.4
174.0692 C11H9FN+ 1 174.0714 -12.31
177.0561 C13H7N+ 3 177.0573 -6.94
177.9918 C8H3ClN2O+ 1 177.9928 -6.13
178.0638 C13H8N+ 2 178.0651 -7.2
179.0717 C13H9N+ 2 179.073 -7.02
180.0762 C12[13]CH9N+ 1 180.0769 -3.42
181.0156 C8H6ClN2O+ 2 181.0163 -4.04
181.0447 C13H6F+ 2 181.0448 -0.39
182.0535 C13H7F+ 2 182.0526 4.61
183.0596 C13H8F+ 2 183.0605 -4.76
184.0639 C12[13]CH8F+ 1 184.0644 -2.23
185.0621 C12H8FN+ 1 185.0635 -7.87
186.045 C15H6+ 3 186.0464 -7.33
187.0543 C15H7+ 3 187.0542 0.44
189.0563 C14H7N+ 3 189.0573 -5.08
190.0642 C14H8N+ 2 190.0651 -5.07
191.0689 C14H9N+ 1 191.073 -21.31
192.0689 C10H9FN2O+ 2 192.0693 -2.16
193.0169 C9H6ClN2O+ 3 193.0163 3.13
193.0757 C13H9N2+ 2 193.076 -1.57
194.0588 C13H8NO+ 2 194.06 -6.27
195.0463 C13H6FN+ 2 195.0479 -8.22
196.0541 C13H7FN+ 2 196.0557 -8.36
196.0745 C13H10NO+ 1 196.0757 -6.33
197.0625 C13H8FN+ 1 197.0635 -5.36
198.0702 C13H9FN+ 1 198.0714 -5.7
199.0747 C12[13]CH9FN+ 1 199.0753 -2.6
200.0763 C12H9FN2+ 1 200.0744 9.3
204.0576 C12H11ClN+ 2 204.0575 0.83
205.0752 C14H9N2+ 2 205.076 -4.25
206.0825 C14H10N2+ 2 206.0838 -6.44
207.0667 C14H9NO+ 1 207.0679 -5.43
207.0865 C13[13]CH10N2+ 1 207.0878 -6.06
208.0544 C14H7FN+ 2 208.0557 -6.32
209.0622 C14H8FN+ 1 209.0635 -6.38
210.0695 C14H9FN+ 1 210.0714 -8.65
211.0626 C13H8FN2+ 1 211.0666 -18.76
211.0771 C14H10FN+ 1 211.0792 -9.67
212.081 C13[13]CH10FN+ 1 212.0831 -10
213.032 C13H8ClN+ 2 213.034 -9.47
214.0408 C13H9ClN+ 2 214.0418 -4.71
215.045 C12[13]CH9ClN+ 1 215.0457 -3.45
216.0373 C13H9[37]ClN+ 1 216.0394 -9.54
216.0706 C12H9FN2O+ 2 216.0693 5.89
217.0204 C13H7ClF+ 3 217.0215 -4.99
217.039 C14H5N2O+ 2 217.0396 -2.86
218.0247 C12[13]CH7ClF+ 1 218.0254 -3.36
219.019 C13H7[37]ClF+ 1 219.0191 -0.32
223.0652 C14H8FN2+ 1 223.0666 -6.27
224.0261 C14H7ClN+ 2 224.0262 -0.43
224.0487 C14H7FNO+ 2 224.0506 -8.43
224.0739 C14H9FN2+ 1 224.0744 -2.2
225.0579 C14H8FNO+ 2 225.0584 -2.62
225.0812 C14H10FN2+ 1 225.0823 -4.84
226.089 C14H11FN2+ 1 226.0901 -4.58
227.092 C13[13]CH11FN2+ 1 227.094 -8.63
228.0429 C13H9ClN2+ 2 228.0449 -8.49
229.0492 C13H10ClN2+ 2 229.0527 -15.19
230.0396 C13H9[37]ClN2+ 1 230.0425 -12.48
232.0318 C13H8ClFN+ 1 232.0324 -2.65
233.036 C13H9ClFN+ 1 233.0402 -18.25
234.0294 C13H8[37]ClFN+ 1 234.03 -2.45
234.0459 C13H10ClFN+ 1 234.048 -9.26
234.0765 C15H10N2O+ 1 234.0788 -9.69
235.0657 C15H8FN2+ 1 235.0666 -4
236.0453 C15H7FNO+ 3 236.0506 -22.47
236.0731 C15H9FN2+ 1 236.0744 -5.83
237.0563 C15H8FNO+ 2 237.0584 -9.24
237.077 C15H10FN2+ 1 237.0823 -22.23
239.0366 C14H8ClN2+ 2 239.0371 -1.76
240.0439 C14H9ClN2+ 2 240.0449 -4.09
241.0504 C14H10ClN2+ 2 241.0527 -9.38
242.0411 C14H9[37]ClN2+ 1 242.0425 -5.77
243.0482 C14H10[37]ClN2+ 1 243.0503 -8.62
244.0301 C14H8ClFN+ 1 244.0324 -9.21
245.0393 C14H9ClFN+ 1 245.0402 -3.9
246.0393 C13[13]CH9ClFN+ 1 246.0441 -19.61
247.0363 C14H9[37]ClFN+ 1 247.0378 -5.91
253.0751 C15H10FN2O+ 1 253.0772 -8.08
259.0431 C14H9ClFN2+ 1 259.0433 -0.52
260.0271 C14H8ClFNO+ 1 260.0273 -0.68
260.0477 C14H10ClFN2+ 1 260.0511 -12.99
261.0378 C14H9[37]ClFN2+ 1 261.0409 -11.67
262.0485 C14H10[37]ClFN2+ 1 262.0487 -0.9
270.035 C15H8ClFN2+ 1 270.0355 -1.79
289.0534 C15H11ClFN2O+ 1 289.0538 -1.52
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
109.0446 676 7
113.0142 708 7
122.0387 2852 30
122.9991 1828 19
123.0244 824 8
123.9947 892 9
124.9962 728 7
127.017 520 5
129.0439 4540 48
130.0521 4540 48
131.0592 2572 27
133.0522 1496 16
134.0389 4792 51
135.0457 1288 13
136.0541 684 7
137.0017 524 5
138.0094 13628 146
139.0138 1732 18
140.0252 92992 999
141.0283 8196 88
142.0221 26100 280
143.0259 1324 14
150.0092 3028 32
150.0453 900 9
151.053 1572 16
152.0071 836 8
152.0609 4556 48
153.0595 736 7
158.0466 3908 41
159.0488 520 5
163.0048 2308 24
163.053 632 6
164.0012 856 9
164.0112 932 10
164.0607 1052 11
165.0203 24576 264
166.004 4760 51
166.0252 3004 32
166.0648 1060 11
167.017 6620 71
168.0004 1688 18
168.0203 1028 11
168.0553 544 5
169.0637 2316 24
170.0512 4500 48
171.0581 2012 21
172.0549 700 7
174.0692 1180 12
177.0561 7092 76
177.9918 652 7
178.0638 7508 80
179.0717 41812 449
180.0762 5624 60
181.0156 616 6
181.0447 764 8
182.0535 1992 21
183.0596 9636 103
184.0639 2028 21
185.0621 672 7
186.045 700 7
187.0543 972 10
189.0563 564 6
190.0642 1984 21
191.0689 524 5
192.0689 656 7
193.0169 604 6
193.0757 1192 12
194.0588 960 10
195.0463 1236 13
196.0541 3844 41
196.0745 1472 15
197.0625 6320 67
198.0702 23052 247
199.0747 3860 41
200.0763 576 6
204.0576 596 6
205.0752 24372 261
206.0825 35052 376
207.0667 1196 12
207.0865 6376 68
208.0544 5980 64
209.0622 6328 67
210.0695 4272 45
211.0626 3748 40
211.0771 9328 100
212.081 1980 21
213.032 1684 18
214.0408 33644 361
215.045 5900 63
216.0373 9348 100
216.0706 564 6
217.0204 4004 43
217.039 1200 12
218.0247 564 6
219.019 1360 14
223.0652 912 9
224.0261 932 10
224.0487 2248 24
224.0739 5980 64
225.0579 3652 39
225.0812 18832 202
226.089 59216 636
227.092 8640 92
228.0429 2156 23
229.0492 820 8
230.0396 1016 10
232.0318 3068 32
233.036 660 7
234.0294 960 10
234.0459 1672 17
234.0765 724 7
235.0657 636 6
236.0453 468 5
236.0731 1824 19
237.0563 1644 17
237.077 532 5
239.0366 2092 22
240.0439 2724 29
241.0504 2092 22
242.0411 976 10
243.0482 500 5
244.0301 1272 13
245.0393 3920 42
246.0393 716 7
247.0363 1012 10
253.0751 676 7
259.0431 6136 65
260.0271 740 7
260.0477 2324 24
261.0378 1740 18
262.0485 720 7
270.035 520 5
289.0534 980 10
//
