ACCESSION: MSBNK-Athens_Univ-AU155706
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; CE: Ramp 21.6-32.4 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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=CC=C(Cl)C=C2C(=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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.6-32.4 eV
AC$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 8.608 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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0090000000-b78b0a86f956c5fc3050
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  177.02 C12H3NO+ 2 177.0209 -5.04
  180.02 C9H7ClNO+ 2 180.0211 -5.92
  182.0172 C9H7[37]ClNO+ 1 182.0187 -7.9
  193.0882 C14H11N+ 1 193.0886 -1.88
  194.0914 C13[13]CH11N+ 1 194.0925 -5.57
  216.0571 C13H11ClN+ 2 216.0575 -1.59
  218.0542 C13H11[37]ClN+ 1 218.0551 -3.91
  228.0572 C14H11ClN+ 1 228.0575 -0.97
  229.0597 C13[13]CH11ClN+ 1 229.0614 -7.19
  230.0543 C14H11[37]ClN+ 1 230.0551 -3.23
  245.0837 C14H14ClN2+ 1 245.084 -1.36
  255.0682 C15H12ClN2+ 1 255.0684 -0.61
  256.0709 C14[13]CH12ClN2+ 1 256.0723 -5.18
  257.0657 C15H12[37]ClN2+ 1 257.066 -1.02
  258.0685 C15H13ClNO+ 1 258.068 2
  283.0633 C16H12ClN2O+ 1 283.0633 0.19
  284.0671 C15[13]CH12ClN2O+ 1 284.0672 -0.17
  285.0607 C16H12[37]ClN2O+ 1 285.0609 -0.65
  301.0738 C16H14ClN2O2+ 1 301.0738 -0.12
  302.077 C15[13]CH14ClN2O2+ 1 302.0777 -2.51
  303.0712 C16H14[37]ClN2O2+ 1 303.0714 -0.78
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  177.02 4936 10
  180.02 16504 36
  182.0172 4028 8
  193.0882 30908 67
  194.0914 3380 7
  216.0571 8864 19
  218.0542 2688 5
  228.0572 35580 77
  229.0597 5020 10
  230.0543 10468 22
  245.0837 4768 10
  255.0682 455960 999
  256.0709 88596 194
  257.0657 133024 291
  258.0685 12760 27
  283.0633 57380 125
  284.0671 10588 23
  285.0607 16988 37
  301.0738 24060 52
  302.077 4840 10
  303.0712 8316 18
//