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MassBank Record: MSBNK-Eawag-EQ313855

Lorazepam; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ313855
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-cdbe26e697f259770c28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.41
  74.0036 C5N- 1 74.0036 0.24
  88.0193 C6H2N- 1 88.0193 0.31
  102.035 C7H4N- 1 102.0349 0.66
  116.0144 C7H2NO- 2 116.0142 1.58
  125.0147 C8HN2- 1 125.0145 1.75
  143.0245 C8H3N2O- 1 143.0251 -3.82
  144.0093 C8H2NO2- 2 144.0091 1.45
  145.0408 C8H5N2O- 1 145.0407 0.71
  146.0247 C8H4NO2- 2 146.0248 -0.7
  151.0068 C7H4ClN2- 2 151.0068 0
  151.9909 C7H3ClNO- 3 151.9909 0.23
  160.9913 C8H2ClN2- 1 160.9912 0.5
  164.0508 C12H6N- 1 164.0506 1.63
  173.0358 C9H5N2O2- 1 173.0357 0.75
  179.0018 C8H4ClN2O- 2 179.0018 0.48
  179.9857 C8H3ClNO2- 2 179.9858 -0.66
  191.0621 C13H7N2- 1 191.0615 3.34
  192.0456 C13H6NO- 2 192.0455 0.38
  200.0271 C12H7ClN- 2 200.0273 -0.55
  218.0487 C14H6N2O- 1 218.0486 0.5
  219.0556 C14H7N2O- 1 219.0564 -3.64
  227.0383 C13H8ClN2- 1 227.0381 0.79
  228.0221 C13H7ClNO- 1 228.0222 -0.2
  253.0176 C14H6ClN2O- 1 253.0174 0.62
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.9985 140590 29
  74.0036 86329.2 17
  88.0193 29371.5 6
  102.035 4829505.6 999
  116.0144 707992.3 146
  125.0147 25049.7 5
  143.0245 22959.3 4
  144.0093 75656.7 15
  145.0408 33032.9 6
  146.0247 43749.8 9
  151.0068 629338.2 130
  151.9909 992083.6 205
  160.9913 40593.4 8
  164.0508 72071 14
  173.0358 23348.2 4
  179.0018 958398 198
  179.9857 82083.5 16
  191.0621 162251.9 33
  192.0456 90843.5 18
  200.0271 86175.3 17
  218.0487 44780.8 9
  219.0556 152625.7 31
  227.0383 107850.2 22
  228.0221 246395.2 50
  253.0176 257485.9 53
//

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