ACCESSION: MSBNK-UFZ-WANA058113D9F1PH
RECORD_TITLE: Lorazepam; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-004i-0190000000-1838f702a7bc3773afe9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0574 C6H7N+ 1 93.0573 0.7
  128.0263 C6H7ClN+ 2 128.0262 1.04
  138.0106 C7H5ClN+ 2 138.0105 1.06
  153.0216 C7H6ClN2+ 2 153.0214 1.51
  156.0212 C7H7ClNO+ 3 156.0211 0.71
  163.0059 C8H4ClN2+ 2 163.0058 1.15
  166.0056 C5H8Cl2N2+ 3 166.0059 -1.78
  214.0421 C13H9ClN+ 1 214.0418 1.53
  229.053 C13H10ClN2+ 1 229.0527 1.1
  239.0371 C14H8ClN2+ 1 239.0371 0.36
  250.0189 C13H10Cl2N+ 1 250.0185 1.84
  257.0483 C14H10ClN2O+ 1 257.0476 2.82
  265.0297 C13H11Cl2N2+ 1 265.0294 1.28
  275.0141 C14H9Cl2N2+ 1 275.0137 1.18
  275.9977 C14H8Cl2NO+ 1 275.9977 -0.29
  291.0083 C14H9Cl2N2O+ 1 291.0086 -1.09
  292.0167 C14H10Cl2N2O+ 1 292.0165 0.85
  303.009 C15H9Cl2N2O+ 1 303.0086 1.1
  321.018 C15H11Cl2N2O2+ 1 321.0192 -3.63
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  93.0574 2964 6
  128.0263 24427.2 50
  138.0106 40648 84
  153.0216 5130 10
  156.0212 3600.4 7
  163.0059 18478 38
  166.0056 8128.1 16
  214.0421 1707.3 3
  229.053 249292.6 520
  239.0371 2310.7 4
  250.0189 4942.1 10
  257.0483 3467.4 7
  265.0297 38675.4 80
  275.0141 478823 999
  275.9977 2151.8 4
  291.0083 3940.1 8
  292.0167 2059.6 4
  303.009 46635.9 97
  321.018 1447 3
//