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MassBank Record: MSBNK-Eawag-EQ313802

Lorazepam; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ313802
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 30; 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 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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 321.0195
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192
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$SPLASH: splash10-0fb9-0095000000-793565a97e3afc2ce858
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.026 C6H7ClN+ 2 128.0262 -0.81
  138.0105 C7H5ClN+ 2 138.0105 0.12
  156.0211 C7H7ClNO+ 3 156.0211 -0.12
  163.0055 C8H4ClN2+ 2 163.0058 -1.36
  166.0053 C8H5ClNO+ 3 166.0054 -0.53
  229.0528 C13H10ClN2+ 1 229.0527 0.38
  250.0186 C13H10Cl2N+ 1 250.0185 0.28
  265.0295 C13H11Cl2N2+ 1 265.0294 0.41
  275.0137 C14H9Cl2N2+ 1 275.0137 0.04
  275.9978 C14H8Cl2NO+ 1 275.9977 0.05
  285.043 C15H10ClN2O2+ 1 285.0425 1.75
  292.0164 C14H10Cl2N2O+ 1 292.0165 -0.31
  303.0086 C15H9Cl2N2O+ 1 303.0086 -0.11
  321.0191 C15H11Cl2N2O2+ 1 321.0192 -0.31
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  128.026 2472454.5 6
  138.0105 2784645.7 7
  156.0211 1483568.7 3
  163.0055 1050797 2
  166.0053 3595698.5 9
  229.0528 28897934.7 74
  250.0186 3282531.3 8
  265.0295 20621531.4 52
  275.0137 389375515 999
  275.9978 2515876.8 6
  285.043 624035.6 1
  292.0164 1616483.7 4
  303.0086 211720050.2 543
  321.0191 67536629.7 173
//

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