MassBank Record: AU158602

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Ketamine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU158602
RECORD_TITLE: Ketamine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 4.514 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$FOCUSED_ION: BASE_PEAK 238.099 MS$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-0950000000-e8bbdd64b37d05bde8a9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0145 C7H6Cl+ 1 125.0153 -5.91 126.0178 C6[13]CH6Cl+ 1 126.0192 -11.12 127.0115 C7H6[37]Cl+ 1 127.0129 -10.92 128.0145 C8H2NO+ 1 128.0131 10.97 128.061 C10H8+ 1 128.0621 -8.15 129.0688 C10H9+ 1 129.0699 -8.62 138.9934 C7H4ClO+ 1 138.9945 -7.93 141.0088 C7H6ClO+ 1 141.0102 -9.5 143.0061 C7H6[37]ClO+ 1 143.0078 -11.99 143.0848 C11H11+ 1 143.0855 -5.27 144.0921 C11H12+ 1 144.0934 -8.34 149.0138 C9H6Cl+ 1 149.0153 -9.53 151.0297 C9H8Cl+ 1 151.0309 -7.7 152.0249 C8H7ClN+ 2 152.0262 -8.07 153.0272 C9H8[37]Cl+ 1 153.0285 -8.7 153.0685 C12H9+ 1 153.0699 -9.12 154.0221 C8H7[37]ClN+ 1 154.0238 -10.49 154.0762 C12H10+ 1 154.0777 -9.78 156.0918 C12H12+ 1 156.0934 -10.05 157.0872 C11H11N+ 1 157.0886 -9.05 163.0298 C10H8Cl+ 1 163.0309 -6.92 164.0329 C9[13]CH8Cl+ 1 164.0348 -11.73 165.0087 C9H6ClO+ 1 165.0102 -8.73 165.0268 C10H8[37]Cl+ 1 165.0285 -10.55 165.0453 C10H10Cl+ 1 165.0466 -7.53 167.0062 C9H6[37]ClO+ 1 167.0078 -9.49 167.0425 C10H10[37]Cl+ 1 167.0442 -9.87 172.0874 C12H12O+ 2 172.0883 -5.25 177.0452 C11H10Cl+ 1 177.0466 -7.61 179.0613 C11H12Cl+ 1 179.0622 -5.08 180.0647 C10[13]CH12Cl+ 1 180.0661 -8.02 181.0583 C11H12[37]Cl+ 1 181.0598 -8.45 182.0609 C12H8NO+ 1 182.06 4.9 185.1187 C13H15N+ 1 185.1199 -6.43 189.0454 C12H10Cl+ 1 189.0466 -6.13 190.0486 C11[13]CH10Cl+ 1 190.0505 -9.52 191.0424 C12H10[37]Cl+ 1 191.0442 -9.4 191.0603 C12H12Cl+ 1 191.0622 -10.22 192.0555 C11H11ClN+ 1 192.0575 -10.3 207.0564 C12H12ClO+ 1 207.0571 -3.57 208.0596 C11[13]CH12ClO+ 1 208.061 -7.04 209.0535 C12H12[37]ClO+ 1 209.0547 -5.73 220.0881 C13H15ClN+ 1 220.0888 -3.13 221.0912 C12[13]CH15ClN+ 1 221.0927 -6.4 222.0851 C13H15[37]ClN+ 1 222.0864 -5.44 223.0887 C13H16ClO+ 1 223.0884 1.07 238.0987 C13H17ClNO+ 1 238.0993 -2.55 239.1015 C12[13]CH17ClNO+ 1 239.1032 -7.4 240.0957 C13H17[37]ClNO+ 1 240.0969 -4.92 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 125.0145 634504 999 126.0178 37152 58 127.0115 152532 240 128.0145 6660 10 128.061 7500 11 129.0688 3972 6 138.9934 6024 9 141.0088 16360 25 143.0061 4280 6 143.0848 6156 9 144.0921 9092 14 149.0138 5376 8 151.0297 25564 40 152.0249 42712 67 153.0272 10488 16 153.0685 13188 20 154.0221 11980 18 154.0762 16604 26 156.0918 3764 5 157.0872 3228 5 163.0298 109368 172 164.0329 9364 14 165.0087 32036 50 165.0268 29696 46 165.0453 16772 26 167.0062 9236 14 167.0425 4392 6 172.0874 3408 5 177.0452 3388 5 179.0613 591316 931 180.0647 53920 84 181.0583 127336 200 182.0609 9372 14 185.1187 7676 12 189.0454 67896 106 190.0486 9500 14 191.0424 22264 35 191.0603 6504 10 192.0555 4356 6 207.0564 412084 648 208.0596 42944 67 209.0535 102748 161 220.0881 374584 589 221.0912 41728 65 222.0851 90520 142 223.0887 8868 13 238.0987 189700 298 239.1015 24852 39 240.0957 54056 85 //