ACCESSION: MSBNK-Athens_Univ-AU155703
RECORD_TITLE: Temazepam; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.5 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$FOCUSED_ION: BASE_PEAK 301.0737
MS$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$SPLASH: splash10-0a4i-0090000000-d71ab75b6d551af5cf29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  177.021 C12H3NO+ 2 177.0209 0.49
  180.0201 C12H4O2+ 2 180.0206 -2.82
  182.0171 C15H2+ 2 182.0151 10.74
  193.0879 C14H11N+ 1 193.0886 -3.48
  194.0906 C9H12N3O2+ 2 194.0924 -9.39
  216.0563 C16H8O+ 2 216.057 -3.1
  218.0543 C10H8N3O3+ 4 218.056 -7.73
  228.0572 C14H11ClN+ 1 228.0575 -1.32
  229.0602 C14H12ClN+ 1 229.0653 -22.18
  230.0542 C14H11ClO+ 1 230.0493 21.39
  245.0828 C14H14ClN2+ 1 245.084 -4.87
  255.0679 C15H12ClN2+ 1 255.0684 -1.62
  256.071 C15H13ClN2+ 1 256.0762 -20.28
  257.0652 C15H12ClNO+ 1 257.0602 19.59
  258.068 C15H13ClNO+ 1 258.068 -0.09
  283.0626 C16H12ClN2O+ 1 283.0633 -2.42
  285.0589 C16H12ClNO2+ 1 285.0551 13.26
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  177.021 2568 11
  180.0201 6736 29
  182.0171 1620 7
  193.0879 15968 69
  194.0906 2244 9
  216.0563 3544 15
  218.0543 1156 5
  228.0572 17656 76
  229.0602 2616 11
  230.0542 4392 19
  245.0828 1984 8
  255.0679 229280 999
  256.071 34636 150
  257.0652 60180 262
  258.068 5792 25
  283.0626 3060 13
  285.0589 1412 6
//