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MassBank Record: MSBNK-Eawag-EQ313854

Lorazepam; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ313854
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0udi-0910000000-95d23a9a121bf45ef8bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0034 C4HO- 1 65.0033 1.41
  65.9986 C3NO- 1 65.9985 0.8
  102.035 C7H4N- 1 102.0349 0.56
  116.0143 C7H2NO- 2 116.0142 1.06
  126.0116 C6H5ClN- 2 126.0116 0
  143.0252 C8H3N2O- 1 143.0251 0.93
  145.0408 C8H5N2O- 1 145.0407 0.37
  151.0068 C7H4ClN2- 2 151.0068 -0.33
  151.9909 C7H3ClNO- 3 151.9909 0.16
  154.0062 C10H2O2- 2 154.006 1.31
  160.9914 C8H2ClN2- 1 160.9912 1.56
  173.0355 C9H5N2O2- 1 173.0357 -0.7
  176.9859 C8H2ClN2O- 1 176.9861 -1.15
  179.0018 C8H4ClN2O- 2 179.0018 0.2
  179.9859 C8H3ClNO2- 2 179.9858 0.78
  191.0619 C13H7N2- 1 191.0615 2.5
  192.0455 C13H6NO- 2 192.0455 0.22
  200.0272 C12H7ClN- 2 200.0273 -0.2
  206.9969 C9H4ClN2O2- 1 206.9967 1.26
  218.0485 C14H6N2O- 1 218.0486 -0.28
  219.0564 C14H7N2O- 1 219.0564 0.2
  227.0383 C13H8ClN2- 1 227.0381 0.44
  228.0223 C13H7ClNO- 1 228.0222 0.46
  246.0438 C15H6N2O2- 1 246.0435 1.4
  247.0516 C15H7N2O2- 1 247.0513 1.21
  253.0173 C14H6ClN2O- 1 253.0174 -0.29
  254.0256 C14H7ClN2O- 1 254.0252 1.5
  255.0334 C14H8ClN2O- 1 255.0331 1.16
  266.0254 C15H7ClN2O- 1 266.0252 0.68
  283.028 C15H8ClN2O2- 1 283.028 0.08
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0034 19532.5 1
  65.9986 93823 9
  102.035 10377479.1 999
  116.0143 875938.5 84
  126.0116 27649 2
  143.0252 19612 1
  144.0094 130004.6339 12
  145.0408 33491.8 3
  151.0068 590895.8 56
  151.9909 2526296.1 243
  154.0062 20107.8 1
  160.9914 32696.7 3
  173.0355 162920.2 15
  176.9859 33463.2 3
  179.0018 1687111.5 162
  179.9859 480816.4 46
  191.0619 107190.1 10
  192.0455 92710.4 8
  200.0272 282934.9 27
  206.9969 18194.7 1
  218.0485 162478.5 15
  219.0564 330410.8 31
  227.0383 435122 41
  228.0223 684999.1 65
  246.0438 42600.5 4
  247.0516 129330 12
  253.0173 324278.5 31
  254.0256 79643.2 7
  255.0334 395296.9 38
  266.0254 102641 9
  283.028 213864.6 20
//

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