ACCESSION: MSBNK-Athens_Univ-AU160803
RECORD_TITLE: Diazepam; 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 1608

CH$NAME: Diazepam
CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃ClN₂O
CH$EXACT_MASS: 284.0716407
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
CH$LINK: CAS 439-14-5
CH$LINK: CHEBI 49575
CH$LINK: KEGG C06948
CH$LINK: PUBCHEM CID:3016
CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2908
CH$LINK: COMPTOX DTXSID4020406

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 9.3 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$FOCUSED_ION: BASE_PEAK 285.0785
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
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$SPLASH: splash10-000i-0490000000-fbdfb84836374f27ffc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0566 C8H7N+ 1 117.0573 -6.39
  118.0644 C8H8N+ 1 118.0651 -6.12
  125.0144 C7H6Cl+ 2 125.0153 -6.91
  140.0248 C10H4O+ 2 140.0257 -6.53
  141.0327 C10H5O+ 2 141.0335 -5.93
  143.0595 C9H7N2+ 2 143.0604 -6.21
  147.067 C9H9NO+ 2 147.0679 -6.15
  150.0095 C11H2O+ 2 150.01 -3.4
  152.0246 C11H4O+ 2 152.0257 -6.84
  154.0408 C11H6O+ 2 154.0413 -3.12
  155.0439 C3H10ClN3O2+ 1 155.0456 -11
  156.0377 C2H9ClN4O2+ 1 156.0409 -20.1
  167.0121 C8H6ClNO+ 1 167.0132 -6.69
  169.009 C14H+ 1 169.0073 10.01
  172.062 C10H8N2O+ 2 172.0631 -6.66
  179.0362 C12H5NO+ 2 179.0366 -2.04
  180.0199 C9H7ClNO+ 1 180.0211 -6.5
  181.0324 C9H8ClNO+ 1 181.0289 19.18
  182.0168 C15H2+ 1 182.0151 9.6
  182.0358 C9H9ClNO+ 1 182.0367 -4.92
  183.039 C10H5N3O+ 1 183.0427 -20.39
  184.0325 C15H4+ 1 184.0308 9.7
  192.0799 C14H10N+ 1 192.0808 -4.45
  193.0879 C14H11N+ 1 193.0886 -3.78
  194.0917 C9H12N3O2+ 1 194.0924 -3.8
  204.0801 C15H10N+ 1 204.0808 -3.25
  205.0872 C15H11N+ 1 205.0886 -6.88
  206.0833 C14H10N2+ 1 206.0838 -2.67
  207.0308 C10H8ClN2O+ 1 207.032 -5.6
  207.0904 C14H11N2+ 1 207.0917 -6.05
  216.0567 C16H8O+ 2 216.057 -1.02
  220.0989 C15H12N2+ 1 220.0995 -2.85
  221.083 C15H11NO+ 2 221.0835 -2.36
  221.106 C15H13N2+ 1 221.1073 -5.89
  222.1146 C15H14N2+ 1 222.1151 -2.7
  226.0404 C14H9ClN+ 1 226.0418 -6.3
  227.0486 C14H10ClN+ 1 227.0496 -4.32
  228.0569 C14H11ClN+ 1 228.0575 -2.56
  229.0597 C9H12ClN3O2+ 2 229.0613 -6.67
  230.0537 C14H11ClO+ 1 230.0493 19.14
  240.0569 C15H11ClN+ 1 240.0575 -2.38
  241.0523 C14H10ClN2+ 1 241.0527 -1.79
  242.0588 C14H11ClN2+ 1 242.0605 -7.3
  243.0488 C14H10ClNO+ 1 243.0445 17.48
  243.0657 C14H12ClN2+ 1 243.0684 -11.1
  255.0677 C15H12ClN2+ 1 255.0684 -2.38
  256.0735 C15H13ClN2+ 1 256.0762 -10.31
  257.0837 C15H14ClN2+ 1 257.084 -1.05
  258.0864 C16H10N4+ 1 258.09 -13.96
  259.0803 C15H14ClNO+ 1 259.0758 17.33
  260.0842 C13H13ClN4+ 2 260.0823 7.03
  285.0793 C16H14ClN2O+ 1 285.0789 1.19
  286.0819 C15[13]CH14ClN2O+ 1 286.082 -0.35
  287.0763 C16H14[37]ClNO2+ 1 287.0764 -0.35
  288.0792 C15[13]CH13[37]ClN4O+ 1 288.0793 -0.35
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  117.0566 7556 9
  118.0644 5648 7
  125.0144 5900 7
  140.0248 4220 5
  141.0327 6448 8
  143.0595 5580 6
  147.067 13128 16
  150.0095 5236 6
  152.0246 5540 6
  154.0408 333924 417
  155.0439 20004 24
  156.0377 72668 90
  167.0121 21508 26
  169.009 5400 6
  172.062 39796 49
  179.0362 28916 36
  180.0199 26840 33
  181.0324 9556 11
  182.0168 6440 8
  182.0358 46216 57
  183.039 4080 5
  184.0325 10980 13
  192.0799 6464 8
  193.0879 315500 394
  194.0917 36164 45
  204.0801 8356 10
  205.0872 7548 9
  206.0833 6620 8
  207.0308 5604 6
  207.0904 7244 9
  216.0567 14908 18
  220.0989 4528 5
  221.083 4316 5
  221.106 25328 31
  222.1146 258712 323
  226.0404 6940 8
  227.0486 18392 22
  228.0569 180412 225
  229.0597 24616 30
  230.0537 41156 51
  240.0569 6796 8
  241.0523 41484 51
  242.0588 17264 21
  243.0488 10184 12
  243.0657 5876 7
  255.0677 30268 37
  256.0735 7840 9
  257.0837 231628 289
  258.0864 30208 37
  259.0803 47624 59
  260.0842 4304 5
  285.0793 788900 999
  286.0819 113612 144
  287.0763 161448 204
  288.0792 14700 19
//