ACCESSION: MSBNK-UFZ-WANA0581155BE0PH
RECORD_TITLE: Lorazepam; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Lorazepam
CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀Cl₂N₂O₂
CH$EXACT_MASS: 320.01193292
CH$SMILES: OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2
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$LINK: CHEBI 6539
CH$LINK: KEGG D00365
CH$LINK: PUBCHEM CID:3958
CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3821
CH$LINK: COMPTOX DTXSID7023225

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.313 min

MS$FOCUSED_ION: BASE_PEAK 515.2449
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13486388
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 3.11.2

PK$SPLASH: splash10-004i-0290000000-1dbe80b84df18b4c4c74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0577 C6H7N+ 1 93.0573 4.06
  128.0267 C6H7ClN+ 1 128.0262 3.9
  138.0111 C7H5ClN+ 1 138.0105 4.27
  153.022 C7H6ClN2+ 1 153.0214 4.2
  163.0064 C8H4ClN2+ 1 163.0058 4.24
  166.0063 C5H8Cl2N2+ 1 166.0059 2.45
  214.0425 C13H9ClN+ 1 214.0418 3.03
  229.0536 C13H10ClN2+ 1 229.0527 3.83
  239.0377 C14H8ClN2+ 1 239.0371 2.66
  257.0475 C14H10ClN2O+ 1 257.0476 -0.27
  265.0303 C13H11Cl2N2+ 1 265.0294 3.35
  275.0147 C14H9Cl2N2+ 1 275.0137 3.62
  291.0096 C14H9Cl2N2O+ 1 291.0086 3.41
  303.0093 C15H9Cl2N2O+ 1 303.0086 2.31
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  93.0577 6126.4 29
  128.0267 15319.9 74
  138.0111 43820.4 213
  153.022 6341 30
  163.0064 33134.6 161
  166.0063 3872 18
  214.0425 1534.2 7
  229.0536 181524.8 885
  239.0377 6655.1 32
  257.0475 2793.8 13
  265.0303 5644.6 27
  275.0147 204730.2 999
  291.0096 2825 13
  303.0093 6189.2 30
//