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MassBank Record: MSBNK-Eawag-EQ313851

Lorazepam; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ313851
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3138

CH$NAME: Lorazepam
CH$NAME: 2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy-
CH$NAME: 7-chloranyl-5-(2-chlorophenyl)-3-oxidanyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10Cl2N2O2
CH$EXACT_MASS: 320.01193
CH$SMILES: Clc3ccccc3C/2=N/C(O)C(=O)Nc1c\2cc(Cl)cc1
CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
CH$LINK: CAS 846-49-1
CH$LINK: KEGG D00365
CH$LINK: PUBCHEM CID:3958
CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3821
CH$LINK: COMPTOX DTXSID7023225

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 319.005
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0047
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-001i-0091000000-04730f82e569df7febdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  102.0349 C7H4N- 1 102.0349 -0.42
  151.9909 C7H3ClNO- 3 151.9909 0.16
  179.0017 C8H4ClN2O- 2 179.0018 -0.36
  179.9856 C8H3ClNO2- 2 179.9858 -0.72
  227.0381 C13H8ClN2- 1 227.0381 -0.26
  228.0223 C13H7ClNO- 1 228.0222 0.5
  255.0331 C14H8ClN2O- 1 255.0331 0.14
  283.0279 C15H8ClN2O2- 1 283.028 -0.45
  291.0097 C14H9Cl2N2O- 1 291.0097 -0.32
  319.0045 C15H9Cl2N2O2- 1 319.0047 -0.46
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  102.0349 515174.3 8
  151.9909 238286.8 4
  179.0017 266945.8 4
  179.9856 134408.3 2
  227.0381 116787.3 2
  228.0223 81392.5 1
  255.0331 690744.8 11
  283.0279 57526876.7 999
  291.0097 3079053.4 53
  319.0045 9748617.5 169
//

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