ACCESSION: MSBNK-Eawag-EQ313801
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-00di-0009000000-53bbea620bd1e8b49eb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.0103 C7H5ClN+ 2 138.0105 -1.47
  229.0527 C13H10ClN2+ 1 229.0527 -0.05
  263.0138 C13H9Cl2N2+ 1 263.0137 0.42
  265.0296 C13H11Cl2N2+ 1 265.0294 0.75
  275.0138 C14H9Cl2N2+ 1 275.0137 0.36
  303.0087 C15H9Cl2N2O+ 1 303.0086 0.31
  321.0192 C15H11Cl2N2O2+ 1 321.0192 0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  138.0103 621477.9 1
  229.0527 1712244.1 3
  263.0138 653583.3 1
  265.0296 1037267.1 1
  275.0138 36386135.7 69
  303.0087 129915190.3 248
  321.0192 523009167.9 999
//