MassBank Record: AU158605

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Ketamine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU158605
RECORD_TITLE: Ketamine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 4.519 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$FOCUSED_ION: BASE_PEAK 238.0989 MS$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: splash10-004i-0900000000-df449dac83ed6e699e6a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0537 C9H7+ 1 115.0542 -4.69 116.0611 C9H8+ 1 116.0621 -8.34 117.0641 C8[13]CH8+ 1 117.066 -15.74 125.0144 C7H6Cl+ 1 125.0153 -6.74 126.0176 C6[13]CH6Cl+ 1 126.0192 -12.6 126.0455 C10H6+ 1 126.0464 -7.2 127.0115 C7H6[37]Cl+ 1 127.0129 -10.76 127.053 C10H7+ 1 127.0542 -9.35 128.0612 C10H8+ 1 128.0621 -6.31 129.0685 C10H9+ 1 129.0699 -10.29 130.0753 C10H10+ 1 130.0777 -18.17 138.9943 C7H4ClO+ 1 138.9945 -1.89 141.0089 C7H6ClO+ 1 141.0102 -9.31 141.0688 C11H9+ 1 141.0699 -7.53 142.0753 C11H10+ 1 142.0777 -16.8 143.0842 C11H11+ 1 143.0855 -9.29 144.0558 C10H8O+ 2 144.057 -7.97 145.0633 C10H9O+ 2 145.0648 -10.38 149.0141 C9H6Cl+ 1 149.0153 -7.72 151.0113 C9H6[37]Cl+ 1 151.0129 -10.54 151.0296 C9H8Cl+ 1 151.0309 -8.5 152.0248 C11H4O+ 2 152.0257 -5.42 152.0607 C12H8+ 1 152.0621 -8.58 153.0684 C12H9+ 1 153.0699 -9.51 154.0755 C12H10+ 1 154.0777 -14.51 155.0591 C9H12Cl+ 1 155.0622 -20.09 155.0825 C12H11+ 1 155.0855 -19.66 157.0873 C11H11N+ 1 157.0886 -8.37 162.0216 C10H7Cl+ 1 162.0231 -8.94 163.0295 C10H8Cl+ 1 163.0309 -8.32 165.0088 C9H6ClO+ 1 165.0102 -8.08 167.0058 C9H6[37]ClO+ 1 167.0078 -12.02 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 115.0537 95596 117 116.0611 37976 46 117.0641 4460 5 125.0144 811844 999 126.0176 46580 57 126.0455 6272 7 127.0115 211948 260 127.053 19468 23 128.0612 195676 240 129.0685 104576 128 130.0753 26748 32 138.9943 4660 5 141.0089 12288 15 141.0688 21252 26 142.0753 7544 9 143.0842 4972 6 144.0558 11272 13 145.0633 16744 20 149.0141 17172 21 151.0113 4500 5 151.0296 9680 11 152.0248 11240 13 152.0607 38584 47 153.0684 58452 71 154.0755 22528 27 155.0591 31396 38 155.0825 5128 6 157.0873 5544 6 162.0216 4844 5 163.0295 13308 16 165.0088 36524 44 167.0058 11036 13 //