ACCESSION: MSBNK-Athens_Univ-AU155704
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; CE: 40 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 1557
CH$NAME: Temazepam
CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13ClN2O2
CH$EXACT_MASS: 300.0665553
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
CH$LINK: CAS
846-50-4
CH$LINK: CHEBI
9435
CH$LINK: KEGG
D00370
CH$LINK: PUBCHEM
CID:5391
CH$LINK: INCHIKEY
SEQDDYPDSLOBDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5198
CH$LINK: COMPTOX
DTXSID8021309
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 8.4 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$FOCUSED_ION: BASE_PEAK 301.0735
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
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$SPLASH: splash10-0a4i-0390000000-43e671827e9519f8cbd7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0561 C2H12ClNO2+ 2 117.0551 8.45
125.0141 C8HN2+ 2 125.0134 5.74
127.0123 C4H3N2O3+ 2 127.0138 -11.93
138.0091 C10H2O+ 2 138.01 -6.9
150.0096 C11H2O+ 2 150.01 -2.77
152.025 C11H4O+ 2 152.0257 -4.06
154.0222 C5H4N3O3+ 2 154.0247 -16.63
165.0684 C7H14ClO2+ 3 165.0677 4.07
166.0751 C8H10N2O2+ 2 166.0737 8.85
177.0202 C12H3NO+ 2 177.0209 -3.82
178.0236 C7H4N3O3+ 4 178.0247 -6
178.0639 C7H13ClNO2+ 2 178.0629 5.19
179.0168 C9H6ClNO+ 2 179.0132 20.12
180.0202 C12H4O2+ 2 180.0206 -2.34
180.0793 C13H10N+ 1 180.0808 -8.13
181.0861 C13H11N+ 1 181.0886 -13.92
182.0169 C15H2+ 2 182.0151 9.85
192.0799 C14H10N+ 1 192.0808 -4.61
193.0875 C14H11N+ 1 193.0886 -5.81
194.0912 C9H12N3O2+ 2 194.0924 -6.17
205.0749 C8H14ClN2O2+ 3 205.0738 5.12
214.0419 C13H9ClN+ 2 214.0418 0.51
216.0559 C16H8O+ 2 216.057 -4.9
219.0907 C15H11N2+ 1 219.0917 -4.56
221.0831 C15H11NO+ 2 221.0835 -1.78
227.0483 C14H10ClN+ 1 227.0496 -5.87
228.0567 C14H11ClN+ 1 228.0575 -3.34
229.0587 C12H9N2O3+ 4 229.0608 -8.9
230.0537 C14H11ClO+ 1 230.0493 19.28
239.0358 C14H8ClN2+ 1 239.0371 -5.2
240.0404 C14H9ClN2+ 1 240.0449 -18.45
241.0336 C14H8ClNO+ 1 241.0289 19.71
243.0674 C14H12ClN2+ 1 243.0684 -3.91
255.0679 C15H12ClN2+ 1 255.0684 -1.63
256.071 C15H13ClN2+ 1 256.0762 -20.39
257.065 C15H12ClNO+ 1 257.0602 18.54
258.0684 C15H13ClNO+ 1 258.068 1.43
259.0423 C14H10ClNO2+ 1 259.0395 10.82
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
117.0561 2364 14
125.0141 5052 31
127.0123 1668 10
138.0091 1332 8
150.0096 2540 15
152.025 2832 17
154.0222 1284 7
165.0684 1984 12
166.0751 1024 6
177.0202 20124 125
178.0236 2184 13
178.0639 872 5
179.0168 5564 34
180.0202 3776 23
180.0793 1396 8
181.0861 1952 12
182.0169 1020 6
192.0799 1588 9
193.0875 39112 243
194.0912 5088 31
205.0749 3916 24
214.0419 1312 8
216.0559 1664 10
219.0907 1696 10
221.0831 1368 8
227.0483 952 5
228.0567 10152 63
229.0587 1732 10
230.0537 3072 19
239.0358 6292 39
240.0404 1312 8
241.0336 2240 13
243.0674 1744 10
255.0679 160744 999
256.071 25124 156
257.065 46168 286
258.0684 4492 27
259.0423 968 6
//
