MassBank Record: AU158601

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Ketamine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU158601
RECORD_TITLE: Ketamine; LC-ESI-QTOF; MS2; CE: 10 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 1586

CH$NAME: Ketamine CH$NAME: 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H16ClNO CH$EXACT_MASS: 237.0920418 CH$SMILES: CNC1(CCCCC1=O)C1=CC=CC=C1Cl CH$IUPAC: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 CH$LINK: CAS 6740-88-1 CH$LINK: CHEBI 6121 CH$LINK: KEGG D08098 CH$LINK: PUBCHEM CID:3821 CH$LINK: INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3689 CH$LINK: COMPTOX DTXSID8023187
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 4.480 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$FOCUSED_ION: BASE_PEAK 238.0993 MS$FOCUSED_ION: PRECURSOR_M/Z 238.0993 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: splash10-000i-0090000000-6061a6c3274ab20b46bb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0145 C7H6Cl+ 1 125.0153 -5.65 127.0113 C7H6[37]Cl+ 1 127.0129 -12.26 179.0613 C11H12Cl+ 1 179.0622 -4.85 181.0583 C11H12[37]Cl+ 1 181.0598 -8.56 207.0567 C12H12ClO+ 1 207.0571 -2.15 208.0598 C11[13]CH12ClO+ 1 208.061 -5.66 209.0535 C12H12[37]ClO+ 1 209.0547 -5.91 220.0882 C13H15ClN+ 1 220.0888 -2.43 221.0912 C12[13]CH15ClN+ 1 221.0927 -6.61 222.0851 C13H15[37]ClN+ 1 222.0864 -5.85 238.0996 C13H17ClNO+ 1 238.0993 1.32 239.1023 C12[13]CH17ClNO+ 1 239.1032 -3.71 240.0963 C13H17[37]ClNO+ 1 240.0969 -2.58 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 125.0145 54164 21 127.0113 15332 6 179.0613 105832 42 181.0583 26612 10 207.0567 319056 126 208.0598 31540 12 209.0535 82324 32 220.0882 166964 66 221.0912 20892 8 222.0851 42784 17 238.0996 2511456 999 239.1023 405984 161 240.0963 1073256 426 //