ACCESSION: MSBNK-Athens_Univ-AU228603
RECORD_TITLE: Norfludiazepam; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.607 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$FOCUSED_ION: BASE_PEAK 289.0535
MS$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: splash10-000f-0390000000-68f4bd29f79e37eed784
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0387 C7H5FN+ 2 122.0401 -10.73
123.0226 C10H3+ 3 123.0229 -2.31
124.0543 C7H7FN+ 2 124.0557 -11.25
133.0508 C8H7NO+ 3 133.0522 -10.78
134.0386 C8H5FN+ 2 134.0401 -10.7
138.0097 C10H2O+ 3 138.01 -2.48
140.0249 C7H7ClN+ 3 140.0262 -9.15
141.0284 C6[13]CH7ClN+ 1 141.0301 -12.02
142.0219 C7H7[37]ClN+ 1 142.0238 -13.2
143.0248 C8H3N2O+ 2 143.024 6.02
150.0096 C11H2O+ 3 150.01 -2.75
158.0455 C9H6N2O+ 2 158.0475 -12.43
162.0335 C12H4N+ 3 162.0338 -2.12
165.02 C8H6ClN2+ 3 165.0214 -8.6
166.0038 C8H5ClNO+ 1 166.0054 -9.8
166.0234 C7[13]CH6ClN2+ 1 166.0253 -11.27
167.0165 C8H6[37]ClN2+ 1 167.019 -14.89
168.0006 C8H5[37]ClNO+ 1 168.003 -14.09
168.0197 C8H7ClNO+ 1 168.0211 -7.98
170.0163 C8H7[37]ClNO+ 1 170.0187 -14.1
179.0715 C13H9N+ 2 179.073 -8.29
193.015 C9H6ClN2O+ 2 193.0163 -7.06
198.0692 C13H9FN+ 1 198.0714 -10.68
205.0744 C14H9N2+ 2 205.076 -7.74
206.0824 C14H10N2+ 2 206.0838 -7.23
209.0626 C14H8FN+ 1 209.0635 -4.67
211.0781 C14H10FN+ 1 211.0792 -5.25
212.0818 C13[13]CH10FN+ 1 212.0831 -5.82
214.0406 C13H9ClN+ 2 214.0418 -5.39
215.0442 C12[13]CH9ClN+ 1 215.0457 -7.13
216.0377 C13H9[37]ClN+ 1 216.0394 -7.92
224.0735 C14H9FN2+ 1 224.0744 -3.98
225.0563 C14H8FNO+ 2 225.0584 -9.45
225.0809 C14H10FN2+ 1 225.0823 -5.99
226.0891 C14H11FN2+ 1 226.0901 -4.35
227.0737 C14H10FNO+ 1 227.0741 -1.76
227.0921 C13[13]CH11FN2+ 1 227.094 -8.41
232.0313 C13H8ClFN+ 1 232.0324 -4.56
234.0466 C13H10ClFN+ 1 234.048 -5.96
236.0724 C15H9FN2+ 1 236.0744 -8.69
237.0567 C15H8FNO+ 2 237.0584 -7.4
241.0515 C14H10ClN2+ 2 241.0527 -5.08
244.0308 C14H8ClFN+ 1 244.0324 -6.37
245.0391 C14H9ClFN+ 1 245.0402 -4.33
246.046 C14H10ClFN+ 1 246.048 -8.23
247.0384 C14H9[37]ClFN+ 1 247.0378 2.52
254.0838 C15H11FN2O+ 1 254.085 -4.84
259.0421 C14H9ClFN2+ 1 259.0433 -4.63
260.0261 C14H8ClFNO+ 1 260.0273 -4.65
260.0499 C14H10ClFN2+ 1 260.0511 -4.75
261.0581 C14H11ClFN2+ 1 261.0589 -3.02
262.0611 C13[13]CH11ClFN2+ 1 262.0628 -6.6
263.0554 C14H11[37]ClFN2+ 1 263.0565 -4.1
271.042 C15H9ClFN2+ 1 271.0433 -4.56
289.0535 C15H11ClFN2O+ 1 289.0538 -1.04
290.0561 C14[13]CH11ClFN2O+ 1 290.0577 -5.75
291.0505 C15H11[37]ClFN2O+ 1 291.0514 -3.41
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
122.0387 1084 5
123.0226 1928 9
124.0543 1596 7
133.0508 1820 8
134.0386 3056 14
138.0097 1416 6
140.0249 98736 469
141.0284 7148 33
142.0219 24480 116
143.0248 1320 6
150.0096 1964 9
158.0455 6068 28
162.0335 2340 11
165.02 28524 135
166.0038 11940 56
166.0234 2916 13
167.0165 7864 37
168.0006 2700 12
168.0197 4004 19
170.0163 1220 5
179.0715 1632 7
193.015 3132 14
198.0692 1664 7
205.0744 2920 13
206.0824 5996 28
209.0626 1108 5
211.0781 11172 53
212.0818 1896 9
214.0406 18012 85
215.0442 2824 13
216.0377 4664 22
224.0735 1152 5
225.0563 2556 12
225.0809 7004 33
226.0891 83080 394
227.0737 2156 10
227.0921 11948 56
232.0313 3704 17
234.0466 3204 15
236.0724 1708 8
237.0567 2088 9
241.0515 2672 12
244.0308 2932 13
245.0391 3244 15
246.046 1132 5
247.0384 1184 5
254.0838 1988 9
259.0421 2880 13
260.0261 2384 11
260.0499 7204 34
261.0581 35420 168
262.0611 5596 26
263.0554 9020 42
271.042 3008 14
289.0535 210148 999
290.0561 37016 175
291.0505 60672 288
//
