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MassBank Record: MSBNK-Eawag-EQ313853

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-EQ313853
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 NEGATIVE
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 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$SPLASH: splash10-0udi-0930000000-3ecf1f2f10049a3cfee2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 1.56
  102.035 C7H4N- 1 102.0349 0.66
  116.0144 C7H2NO- 2 116.0142 1.49
  126.0117 C6H5ClN- 2 126.0116 0.63
  143.0249 C8H3N2O- 1 143.0251 -1.37
  144.0093 C8H2NO2- 2 144.0091 1.24
  145.0408 C8H5N2O- 1 145.0407 0.23
  146.0247 C8H4NO2- 2 146.0248 -0.08
  151.0068 C7H4ClN2- 2 151.0068 0
  151.9909 C7H3ClNO- 3 151.9909 0.16
  160.9909 C8H2ClN2- 1 160.9912 -1.86
  173.0356 C9H5N2O2- 1 173.0357 -0.35
  176.9858 C8H2ClN2O- 1 176.9861 -1.72
  179.0019 C8H4ClN2O- 2 179.0018 0.65
  179.9859 C8H3ClNO2- 2 179.9858 0.5
  191.0619 C13H7N2- 1 191.0615 2.03
  192.0456 C13H6NO- 2 192.0455 0.79
  200.0275 C12H7ClN- 2 200.0273 1.25
  218.0484 C14H6N2O- 1 218.0486 -0.88
  219.0564 C14H7N2O- 1 219.0564 0.2
  227.0383 C13H8ClN2- 1 227.0381 0.66
  228.0223 C13H7ClNO- 1 228.0222 0.37
  237.0672 C14H9N2O2- 1 237.067 1.01
  246.0437 C15H6N2O2- 1 246.0435 0.83
  247.0512 C15H7N2O2- 1 247.0513 -0.25
  253.0175 C14H6ClN2O- 1 253.0174 0.34
  254.0254 C14H7ClN2O- 1 254.0252 0.67
  255.0332 C14H8ClN2O- 1 255.0331 0.53
  256.0175 C14H7ClNO2- 1 256.0171 1.56
  266.0251 C15H7ClN2O- 1 266.0252 -0.6
  282.0204 C15H7ClN2O2- 1 282.0202 0.77
  283.0279 C15H8ClN2O2- 1 283.028 -0.24
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.9986 22830 1
  102.035 13253478.4 999
  116.0144 470571.4 35
  126.0117 121480.1 9
  143.0249 28976.1 2
  144.0093 109780.4 8
  145.0408 26863.5 2
  146.0247 129535 9
  151.0068 297627.6 22
  151.9909 3747763.2 282
  160.9909 33649.5 2
  173.0356 199476 15
  176.9858 36249.2 2
  179.0019 1652016.2 124
  179.9859 1033192.2 77
  191.0619 25995 1
  192.0456 92105.6 6
  200.0275 324883 24
  218.0484 74695.3 5
  219.0564 461053.3 34
  227.0383 669328.7 50
  228.0223 951236.7 71
  237.0672 25856.6 1
  246.0437 51166.6 3
  247.0512 226039.7 17
  253.0175 156821.5 11
  254.0254 214661.6 16
  255.0332 1275674.1 96
  256.0175 37853.1 2
  266.0251 126442.9 9
  282.0204 105268.3 7
  283.0279 2445130.6 184
//

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