MassBank Record: SM860053



 Lorazepam; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM860053
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8600

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$EXACT_MASS: 320.01193 CH$SMILES: OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O 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$LINK: CHEBI 116959 CH$LINK: KEGG D00365 CH$LINK: PUBCHEM CID:3958 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3821
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.387 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 319.0046 MS$FOCUSED_ION: PRECURSOR_M/Z 319.0047 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0091000000-abaf38ed3aa6e7d51245 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0131 C5N4- 1 116.0128 2.1 151.9907 C7H3ClNO- 3 151.9909 -0.85 179.9859 C8H3ClNO2- 2 179.9858 0.63 255.0337 C14H8ClN2O- 1 255.0331 2.39 283.0281 C15H8ClN2O2- 1 283.028 0.53 319.0048 C15H9Cl2N2O2- 1 319.0047 0.5 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.0131 4186.6 24 151.9907 5220.8 30 179.9859 2733.2 16 255.0337 6259.5 36 283.0281 170288 999 319.0048 31944.8 187 //