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MassBank Record: MSBNK-Eawag-EQ313852

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-EQ313852
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 NEGATIVE
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 9.0 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$SPLASH: splash10-001i-0390000000-dd63d93f2fa81cbb5928
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  102.035 C7H4N- 1 102.0349 0.66
  116.0142 C7H2NO- 2 116.0142 0.28
  126.0117 C6H5ClN- 2 126.0116 0.87
  146.0248 C8H4NO2- 2 146.0248 -0.01
  151.0069 C7H4ClN2- 2 151.0068 0.14
  151.9909 C7H3ClNO- 3 151.9909 0.23
  154.006 C10H2O2- 2 154.006 -0.25
  173.0358 C9H5N2O2- 1 173.0357 0.63
  179.0018 C8H4ClN2O- 2 179.0018 0.03
  179.9859 C8H3ClNO2- 2 179.9858 0.61
  200.0273 C12H7ClN- 2 200.0273 0.4
  219.0563 C14H7N2O- 1 219.0564 -0.21
  227.0384 C13H8ClN2- 1 227.0381 0.88
  228.0222 C13H7ClNO- 1 228.0222 0.28
  247.0516 C15H7N2O2- 1 247.0513 1.25
  254.0252 C14H7ClN2O- 1 254.0252 -0.04
  255.0332 C14H8ClN2O- 1 255.0331 0.49
  266.0255 C15H7ClN2O- 1 266.0252 1.09
  282.0204 C15H7ClN2O2- 1 282.0202 1.02
  283.0279 C15H8ClN2O2- 1 283.028 -0.35
  291.01 C14H9Cl2N2O- 1 291.0097 0.82
  319.0047 C15H9Cl2N2O2- 1 319.0047 -0.02
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  102.035 7312591.5 233
  116.0142 150820.5 4
  126.0117 319969.1 10
  146.0248 138500.5 4
  151.0069 36256.3 1
  151.9909 2720579.9 86
  154.006 129677.6 4
  173.0358 74045.6 2
  179.0018 1006034.4 32
  179.9859 1161762.6 37
  200.0273 271735.8 8
  219.0563 190319 6
  227.0384 764389.5 24
  228.0222 891126.9 28
  247.0516 306972.3 9
  254.0252 182728.9 5
  255.0332 3563561.9 113
  266.0255 52667.8 1
  282.0204 132374.1 4
  283.0279 31276012.3 999
  291.01 235159.3 7
  319.0047 45770.4 1
//

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