MassBank Record: AU155706

Home Search Record Index Data Privacy Imprint


Temazepam; LC-ESI-QTOF; MS2; CE: Ramp 21.6-32.4 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU155706
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; CE: Ramp 21.6-32.4 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1557

CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H13ClN2O2 CH$EXACT_MASS: 300.0665553 CH$SMILES: CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: CHEBI 9435 CH$LINK: KEGG D00370 CH$LINK: PUBCHEM CID:5391 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5198 CH$LINK: COMPTOX DTXSID8021309
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.6-32.4 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 8.608 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 301.0737 MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a4i-0090000000-b78b0a86f956c5fc3050 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 177.02 C12H3NO+ 2 177.0209 -5.04 180.02 C9H7ClNO+ 2 180.0211 -5.92 182.0172 C9H7[37]ClNO+ 1 182.0187 -7.9 193.0882 C14H11N+ 1 193.0886 -1.88 194.0914 C13[13]CH11N+ 1 194.0925 -5.57 216.0571 C13H11ClN+ 2 216.0575 -1.59 218.0542 C13H11[37]ClN+ 1 218.0551 -3.91 228.0572 C14H11ClN+ 1 228.0575 -0.97 229.0597 C13[13]CH11ClN+ 1 229.0614 -7.19 230.0543 C14H11[37]ClN+ 1 230.0551 -3.23 245.0837 C14H14ClN2+ 1 245.084 -1.36 255.0682 C15H12ClN2+ 1 255.0684 -0.61 256.0709 C14[13]CH12ClN2+ 1 256.0723 -5.18 257.0657 C15H12[37]ClN2+ 1 257.066 -1.02 258.0685 C15H13ClNO+ 1 258.068 2 283.0633 C16H12ClN2O+ 1 283.0633 0.19 284.0671 C15[13]CH12ClN2O+ 1 284.0672 -0.17 285.0607 C16H12[37]ClN2O+ 1 285.0609 -0.65 301.0738 C16H14ClN2O2+ 1 301.0738 -0.12 302.077 C15[13]CH14ClN2O2+ 1 302.0777 -2.51 303.0712 C16H14[37]ClN2O2+ 1 303.0714 -0.78 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 177.02 4936 10 180.02 16504 36 182.0172 4028 8 193.0882 30908 67 194.0914 3380 7 216.0571 8864 19 218.0542 2688 5 228.0572 35580 77 229.0597 5020 10 230.0543 10468 22 245.0837 4768 10 255.0682 455960 999 256.0709 88596 194 257.0657 133024 291 258.0685 12760 27 283.0633 57380 125 284.0671 10588 23 285.0607 16988 37 301.0738 24060 52 302.077 4840 10 303.0712 8316 18 //