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MassBank Record: MSBNK-Athens_Univ-AU161102

Nordiazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU161102
RECORD_TITLE: Nordiazepam; LC-ESI-QTOF; MS2; CE: 20 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 1611

CH$NAME: Nordiazepam
CH$NAME: 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClN2O
CH$EXACT_MASS: 270.0559907
CH$SMILES: ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
CH$LINK: CAS 1088-11-5
CH$LINK: CHEBI 111762
CH$LINK: PUBCHEM CID:2997
CH$LINK: INCHIKEY AKPLHCDWDRPJGD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2890
CH$LINK: COMPTOX DTXSID2049000

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.0 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$FOCUSED_ION: BASE_PEAK 271.0628
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0633
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$SPLASH: splash10-00di-0090000000-f12d8a37190a6a1a6260
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0252 C7H7ClN+ 1 140.0262 -6.8
  141.0289 C6[13]CH7ClN+ 1 141.0293 -2.84
  142.0225 C7H7[37]ClN+ 1 142.0232 -4.93
  165.0203 C8H6ClN2+ 1 165.0214 -6.4
  166.0233 C7[13]CH6ClN2+ 1 166.0243 -6.02
  167.0162 C8H6[37]ClN2+ 1 167.0186 -14.37
  168.0198 C7[13]CH6[37]ClN2+ 1 168.0214 -9.52
  208.0983 C14H12N2+ 1 208.0995 -5.61
  226.041 C14H9ClN+ 1 226.0418 -3.72
  228.0376 C14H9ClO+ 1 228.0336 17.5
  243.0677 C14H12ClN2+ 1 243.0684 -2.87
  244.0696 C13[13]CH12ClN2+ 1 244.0714 -7.37
  245.0643 C14H12[37]ClN2+ 1 245.0657 -5.71
  271.0628 C15H12ClN2O+ 1 271.0633 -1.68
  272.0659 C14[13]CH12ClN2O+ 1 272.0664 -1.84
  273.0599 C15H12[37]ClN2O+ 1 273.0607 -2.93
  274.0627 C14[13]CH12[37]ClN2O+ 1 274.0634 -2.55
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  140.0252 4932 29
  141.0289 536 3
  142.0225 1532 9
  165.0203 3308 19
  166.0233 564 3
  167.0162 1128 6
  168.0198 868 5
  208.0983 4000 23
  226.041 1120 6
  228.0376 896 5
  243.0677 5524 33
  244.0696 1008 6
  245.0643 1552 9
  271.0628 166780 999
  272.0659 22228 133
  273.0599 38168 228
  274.0627 3564 21
//

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