ACCESSION: MSBNK-Athens_Univ-AU228604
RECORD_TITLE: Norfludiazepam; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.565 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$FOCUSED_ION: BASE_PEAK 342.08
MS$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: splash10-002f-0790000000-3a22f4d668715706b27f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0392 C7H5FN+ 2 122.0401 -6.61
122.9982 C5FN2O+ 3 122.9989 -6.05
123.0225 C10H3+ 3 123.0229 -3.8
124.0557 C7H7FN+ 1 124.0557 0.05
129.0437 C8H5N2+ 3 129.0447 -7.81
130.0517 C8H6N2+ 3 130.0525 -6.5
131.0593 C8H7N2+ 2 131.0604 -8.48
133.0509 C8H7NO+ 3 133.0522 -10.02
134.0387 C8H5FN+ 2 134.0401 -9.79
135.0454 C5H10ClNO+ 2 135.0445 6.63
136.0557 C8H7FN+ 2 136.0557 -0.33
138.0091 C10H2O+ 3 138.01 -6.55
140.0252 C7H7ClN+ 3 140.0262 -6.99
141.028 C6[13]CH7ClN+ 1 141.0301 -14.46
142.022 C7H7[37]ClN+ 1 142.0238 -12
143.0256 C7H8ClO+ 3 143.0258 -1.33
150.0092 C8H5ClN+ 3 150.0105 -8.84
152.0061 C8H5[37]ClN+ 1 152.0081 -13.02
152.0615 C12H8+ 2 152.0621 -3.53
158.0465 C9H6N2O+ 2 158.0475 -6.3
162.0343 C12H4N+ 3 162.0338 3.17
163.0045 C11HNO+ 3 163.0053 -4.66
164.012 C11H2NO+ 3 164.0131 -6.79
165.0201 C8H6ClN2+ 3 165.0214 -7.69
166.0039 C8H5ClNO+ 1 166.0054 -8.91
166.0238 C7[13]CH6ClN2+ 1 166.0253 -9.28
167.017 C8H6[37]ClN2+ 1 167.019 -12
168.0012 C8H5[37]ClNO+ 1 168.003 -10.94
168.0202 C8H7ClNO+ 1 168.0211 -5.2
169.0634 C12H9O+ 1 169.0648 -8.46
170.0512 C12H7F+ 3 170.0526 -8.23
177.0559 C13H7N+ 3 177.0573 -7.67
178.0633 C13H8N+ 2 178.0651 -10.05
179.0715 C13H9N+ 2 179.073 -7.96
180.0762 C12[13]CH9N+ 1 180.0769 -3.69
183.059 C13H8F+ 2 183.0605 -7.89
193.0153 C9H6ClN2O+ 2 193.0163 -5.48
196.0556 C13H7FN+ 2 196.0557 -0.5
197.062 C13H8FN+ 1 197.0635 -7.81
198.0703 C13H9FN+ 1 198.0714 -5.52
199.0746 C13H10FN+ 1 199.0792 -23.23
205.075 C14H9N2+ 2 205.076 -5.04
206.0829 C14H10N2+ 2 206.0838 -4.57
207.0671 C14H9NO+ 1 207.0679 -3.5
207.0867 C13[13]CH10N2+ 1 207.0878 -5.1
208.0538 C11H11ClNO+ 2 208.0524 6.89
209.0622 C14H8FN+ 1 209.0635 -6.48
210.0694 C14H9FN+ 1 210.0714 -9.35
211.0781 C14H10FN+ 1 211.0792 -5.07
212.0804 C13[13]CH10FN+ 1 212.0831 -12.73
213.0329 C13H8ClN+ 2 213.034 -4.95
214.0411 C13H9ClN+ 2 214.0418 -3.4
215.0444 C12[13]CH9ClN+ 1 215.0457 -6.04
216.038 C13H9[37]ClN+ 1 216.0394 -6.39
216.0674 C15H8N2+ 2 216.0682 -3.77
217.0209 C13H7ClF+ 3 217.0215 -2.79
217.042 C13H10ClO+ 2 217.0415 2.53
219.0171 C13H7[37]ClF+ 1 219.0191 -9.26
224.0233 C14H7ClN+ 2 224.0262 -12.87
224.0497 C14H7FNO+ 2 224.0506 -4.07
224.0736 C14H9FN2+ 1 224.0744 -3.91
225.0576 C14H8FNO+ 2 225.0584 -3.85
225.081 C14H10FN2+ 1 225.0823 -5.78
226.0893 C14H11FN2+ 1 226.0901 -3.29
227.0746 C14H10FNO+ 1 227.0741 2.29
227.0924 C13[13]CH11FN2+ 1 227.094 -7.12
228.0447 C13H9ClN2+ 2 228.0449 -0.97
228.095 C12[13]C2H11FN2+ 1 228.0973 -10.03
230.0395 C13H9[37]ClN2+ 1 230.0425 -13
232.0314 C13H8ClFN+ 1 232.0324 -4.21
234.0282 C13H8[37]ClFN+ 1 234.03 -7.48
234.0469 C13H10ClFN+ 1 234.048 -4.7
234.0777 C15H10N2O+ 1 234.0788 -4.44
235.0533 C12[13]CH10ClFN+ 1 235.0519 5.88
235.0675 C15H8FN2+ 1 235.0666 3.81
236.0454 C13H10[37]ClFN+ 1 236.0456 -1.09
236.0735 C15H9FN2+ 1 236.0744 -3.94
237.0584 C15H8FNO+ 2 237.0584 -0.33
239.0357 C14H8ClN2+ 2 239.0371 -5.54
240.0437 C14H9ClN2+ 2 240.0449 -4.93
241.0515 C14H10ClN2+ 2 241.0527 -5.02
242.0406 C14H9[37]ClN2+ 1 242.0425 -7.59
242.0544 C13[13]CH10ClN2+ 1 242.0566 -8.91
243.049 C14H10[37]ClN2+ 1 243.0503 -5.35
244.0319 C14H8ClFN+ 1 244.0324 -2.16
245.0398 C14H9ClFN+ 1 245.0402 -1.48
246.034 C14H8[37]ClFN+ 1 246.03 16.34
246.0415 C13[13]CH9ClFN+ 1 246.0441 -10.69
247.037 C14H9[37]ClFN+ 1 247.0378 -3.29
253.077 C15H10FN2O+ 1 253.0772 -0.53
254.0832 C15H11FN2O+ 1 254.085 -7.13
259.0424 C14H9ClFN2+ 1 259.0433 -3.23
260.0268 C14H8ClFNO+ 1 260.0273 -1.87
260.0498 C14H10ClFN2+ 1 260.0511 -4.97
261.0576 C14H11ClFN2+ 1 261.0589 -5.06
262.0502 C14H10[37]ClFN2+ 1 262.0487 5.79
262.0603 C13[13]CH11ClFN2+ 1 262.0628 -9.79
263.0552 C14H11[37]ClFN2+ 1 263.0565 -4.95
271.0423 C15H9ClFN2+ 1 271.0433 -3.47
289.0533 C15H11ClFN2O+ 1 289.0538 -1.78
290.056 C14[13]CH11ClFN2O+ 1 290.0577 -5.87
291.0513 C15H11[37]ClFN2O+ 1 291.0514 -0.51
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
122.0392 2060 11
122.9982 948 5
123.0225 1588 8
124.0557 1576 8
129.0437 1452 7
130.0517 3148 17
131.0593 1108 6
133.0509 2808 15
134.0387 7212 39
135.0454 1296 7
136.0557 1028 5
138.0091 8536 46
140.0252 181576 999
141.028 16552 91
142.022 49936 274
143.0256 1976 10
150.0092 3660 20
152.0061 1356 7
152.0615 1176 6
158.0465 10820 59
162.0343 1012 5
163.0045 2588 14
164.012 1056 5
165.0201 51776 284
166.0039 14552 80
166.0238 5228 28
167.017 15368 84
168.0012 3352 18
168.0202 2816 15
169.0634 996 5
170.0512 1468 8
177.0559 3560 19
178.0633 2304 12
179.0715 13708 75
180.0762 2216 12
183.059 3704 20
193.0153 1940 10
196.0556 2740 15
197.062 2916 16
198.0703 9756 53
199.0746 3308 18
205.075 11120 61
206.0829 31648 174
207.0671 1840 10
207.0867 6012 33
208.0538 2072 11
209.0622 6304 34
210.0694 2932 16
211.0781 18384 101
212.0804 3188 17
213.0329 1252 6
214.0411 45876 252
215.0444 6104 33
216.038 15076 82
216.0674 928 5
217.0209 3720 20
217.042 1012 5
219.0171 1008 5
224.0233 920 5
224.0497 1124 6
224.0736 3684 20
225.0576 7120 39
225.081 14080 77
226.0893 167332 920
227.0746 3448 18
227.0924 22860 125
228.0447 3112 17
228.095 1128 6
230.0395 1552 8
232.0314 6840 37
234.0282 2452 13
234.0469 4148 22
234.0777 1300 7
235.0533 952 5
235.0675 1348 7
236.0454 1496 8
236.0735 3392 18
237.0584 2488 13
239.0357 1420 7
240.0437 2748 15
241.0515 4396 24
242.0406 1128 6
242.0544 1032 5
243.049 1488 8
244.0319 4012 22
245.0398 6944 38
246.034 1300 7
246.0415 1640 9
247.037 2420 13
253.077 1448 7
254.0832 964 5
259.0424 8652 47
260.0268 1936 10
260.0498 7172 39
261.0576 9716 53
262.0502 2164 11
262.0603 1828 10
263.0552 3464 19
271.0423 1468 8
289.0533 23736 130
290.056 4676 25
291.0513 7748 42
//
