ACCESSION: MSBNK-Eawag-EQ360802
RECORD_TITLE: Nordiazepam; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3608

CH$NAME: Nordiazepam
CH$NAME: Nordazepam (1-Demethyldiazepam)
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: 270.05599
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
CH$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$LINK: KEGG C07486
CH$LINK: PUBCHEM CID:2997
CH$LINK: INCHIKEY AKPLHCDWDRPJGD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2890
CH$LINK: COMPTOX DTXSID2049000

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 271.0623
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0633
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00di-0090000000-00d132ae0ea246d26e2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0538 C7H7+ 1 91.0542 -4.36
  105.0334 C7H5O+ 1 105.0335 -0.87
  140.0259 C7H7ClN+ 2 140.0262 -1.59
  165.0212 C8H6ClN2+ 2 165.0214 -1.1
  168.0208 C8H7ClNO+ 1 168.0211 -1.42
  193.016 C9H6ClN2O+ 1 193.0163 -1.64
  208.0994 C14H12N2+ 1 208.0995 -0.67
  226.0412 C14H9ClN+ 1 226.0418 -2.8
  243.0682 C14H12ClN2+ 1 243.0684 -0.71
  271.0628 C15H12ClN2O+ 1 271.0633 -1.58
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0538 1611179.9 1
  105.0334 1205362.4 1
  140.0259 11101178 12
  165.0212 4637140.5 5
  168.0208 1589025.2 1
  193.016 2162730.8 2
  208.0994 3845574.5 4
  226.0412 1605028.8 1
  243.0682 14897378 16
  271.0628 887358784 999
//