ACCESSION: MSBNK-Athens_Univ-AU153506
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; CE: RAMP 21.0-31.4 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1535

CH$NAME: Nitrazepam
CH$NAME: 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁N₃O₃
CH$EXACT_MASS: 281.0800412
CH$SMILES: c1ccc(cc1)C2=NCC(=Nc3c2cc(cc3)[N+](=O)[O-])O
CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
CH$LINK: CAS 146-22-5
CH$LINK: CHEBI 7581
CH$LINK: KEGG D00531
CH$LINK: PUBCHEM CID:4506
CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4350
CH$LINK: COMPTOX DTXSID5023372

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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 21.0-31.4 eV
AC$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 7.894 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$FOCUSED_ION: BASE_PEAK 314.0949
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0873
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00lr-0090000000-bc49e652f5e2e4f4b760
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0545 CH6N3+ 1 60.0556 -18.72
  158.0474 C9H6N2O+ 1 158.0475 -0.63
  176.0456 C8H6N3O2+ 3 176.0455 1.01
  180.0797 C13H10N+ 3 180.0808 -6.2
  181.0822 C8H11N3O2+ 1 181.0846 -13.32
  193.0853 C9H11N3O2+ 2 193.0846 3.56
  195.0937 C13H11N2+ 1 195.0917 10.27
  196.076 C13H10NO+ 2 196.0757 1.59
  207.0912 C14H11N2+ 1 207.0917 -2.18
  208.0975 C14H12N2+ 1 208.0995 -9.6
  235.0857 C15H11N2O+ 1 235.0866 -3.89
  236.0947 C15H12N2O+ 1 236.0944 1.36
  237.0972 C14[13]CH12N2O+ 1 237.0983 -4.66
  240.0905 C14H12N2O2+ 1 240.0893 4.97
  251.0794 C15H11N2O2+ 1 251.0815 -8.56
  254.0951 C14H12N3O2+ 1 254.0924 10.48
  268.0854 C15H12N2O3+ 1 268.0842 4.18
  269.0871 C14[13]CH12N2O3+ 1 269.0881 -4.01
  270.086 C14H12N3O3+ 1 270.0873 -4.89
  282.0883 C15H12N3O3+ 1 282.0873 3.55
  283.092 C14[13]CH12N3O3+ 1 283.0912 2.6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  60.0545 620 22
  158.0474 312 11
  176.0456 516 18
  180.0797 1912 68
  181.0822 340 12
  193.0853 464 16
  195.0937 336 12
  196.076 432 15
  207.0912 1924 69
  208.0975 1180 42
  235.0857 992 35
  236.0947 10104 363
  237.0972 1524 54
  240.0905 892 32
  251.0794 680 24
  254.0951 720 25
  268.0854 18248 656
  269.0871 2492 89
  270.086 336 12
  282.0883 27756 999
  283.092 4596 165
//