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MassBank Record: MSBNK-Eawag-EQ313803

Lorazepam; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ313803
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-004i-0090000000-41097b8a64363c5e2f94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0572 C6H7N+ 1 93.0573 -0.87
  128.026 C6H7ClN+ 2 128.0262 -0.81
  130.04 C7H4N3+ 1 130.04 0.36
  138.0105 C7H5ClN+ 2 138.0105 -0.31
  153.0214 C7H6ClN2+ 2 153.0214 -0.01
  156.0211 C7H7ClNO+ 3 156.0211 0.4
  163.0057 C8H4ClN2+ 2 163.0058 -0.5
  166.0054 C8H5ClNO+ 3 166.0054 -0.23
  177.0567 C13H7N+ 1 177.0573 -3.17
  181.0161 C8H6ClN2O+ 2 181.0163 -1.2
  194.0839 C13H10N2+ 1 194.0838 0.36
  205.076 C14H9N2+ 1 205.076 0.03
  213.0345 C13H8ClN+ 1 213.034 2.4
  214.042 C13H9ClN+ 1 214.0418 0.87
  229.0528 C13H10ClN2+ 1 229.0527 0.34
  239.0371 C14H8ClN2+ 1 239.0371 0.03
  241.0289 C14H8ClNO+ 2 241.0289 -0.05
  248.003 C13H8Cl2N+ 1 248.0028 0.84
  250.0186 C13H10Cl2N+ 1 250.0185 0.64
  257.0475 C14H10ClN2O+ 1 257.0476 -0.53
  263.014 C13H9Cl2N2+ 1 263.0137 0.87
  265.0295 C13H11Cl2N2+ 1 265.0294 0.34
  275.0137 C14H9Cl2N2+ 1 275.0137 0.04
  275.9977 C14H8Cl2NO+ 1 275.9977 -0.27
  285.043 C15H10ClN2O2+ 1 285.0425 1.57
  291.0087 C14H9Cl2N2O+ 1 291.0086 0.05
  292.0164 C14H10Cl2N2O+ 1 292.0165 -0.34
  303.0086 C15H9Cl2N2O+ 1 303.0086 -0.18
  321.0199 C15H11Cl2N2O2+ 1 321.0192 2.18
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  93.0572 3561780.9 7
  128.026 12431869.4 26
  130.04 674218.5 1
  138.0105 22417958.5 48
  153.0214 2783907.3 6
  156.0211 2262297 4
  163.0057 19048243.9 41
  166.0054 5219671 11
  177.0567 632920.3 1
  181.0161 995292.9 2
  194.0839 3261189 7
  205.076 1799653.1 3
  213.0345 623747.7 1
  214.042 1435625.8 3
  229.0528 159442951.1 344
  239.0371 4061963 8
  241.0289 2536512.8 5
  248.003 747366.2 1
  250.0186 2306676.8 4
  257.0475 2907063.9 6
  263.014 1571805.8 3
  265.0295 15498847 33
  275.0137 462671680.6 999
  275.9977 1671742.7 3
  285.043 749585.8 1
  291.0087 3941325 8
  292.0164 2364326 5
  303.0086 40291088.4 86
  321.0199 1025185.5 2
//

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