MassBank Record: AU158606

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Ketamine; LC-ESI-QTOF; MS2; CE: RAMP 19.4-29.1 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU158606
RECORD_TITLE: Ketamine; LC-ESI-QTOF; MS2; CE: RAMP 19.4-29.1 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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)c2ccccc2Cl 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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 19.4-29.1 eV AC$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 4.823 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$FOCUSED_ION: BASE_PEAK 238.1003 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-004i-0930000000-8216e02922628a5070cf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0535 C5H7+ 1 67.0542 -11.19 68.0565 C4[13]CH7+ 1 68.0581 -23.26 86.0959 C5H12N+ 1 86.0964 -5.66 95.0486 C6H7O+ 2 95.0491 -5.31 115.0539 C9H7+ 1 115.0542 -2.43 116.0618 C9H8+ 1 116.0621 -2.5 125.0155 C7H6Cl+ 1 125.0153 1.97 126.0186 C6[13]CH6Cl+ 1 126.0192 -4.79 127.0125 C7H6[37]Cl+ 1 127.0129 -2.64 128.0153 C8H2NO+ 1 128.0131 17.49 128.0617 C10H8+ 1 128.0621 -2.9 129.0693 C10H9+ 1 129.0699 -4.45 130.0773 C10H10+ 1 130.0777 -3.15 138.9939 C7H4ClO+ 1 138.9945 -4.75 141.0099 C7H6ClO+ 1 141.0102 -2.08 143.0071 C7H6[37]ClO+ 1 143.0078 -4.68 143.0853 C11H11+ 1 143.0855 -1.89 144.0928 C11H12+ 1 144.0934 -3.7 149.0147 C9H6Cl+ 1 149.0153 -3.49 151.0305 C9H8Cl+ 1 151.0309 -2.46 152.026 C8H7ClN+ 2 152.0262 -1.2 153.0283 C9H8[37]Cl+ 1 153.0285 -1.03 153.0692 C12H9+ 1 153.0699 -4.41 154.0227 C8H7[37]ClN+ 1 154.0238 -6.54 154.0771 C12H10+ 1 154.0777 -3.65 156.0924 C12H12+ 1 156.0934 -5.83 157.0885 C11H11N+ 1 157.0886 -0.77 163.0308 C10H8Cl+ 1 163.0309 -0.83 164.0342 C9[13]CH8Cl+ 1 164.0348 -3.44 165.0099 C9H6ClO+ 1 165.0102 -1.68 165.0276 C10H8[37]Cl+ 1 165.0285 -5.67 165.0464 C10H10Cl+ 1 165.0466 -1.24 167.0065 C9H6[37]ClO+ 1 167.0078 -7.66 167.0433 C10H10[37]Cl+ 1 167.0442 -5.13 179.0622 C11H12Cl+ 1 179.0622 -0.24 180.0652 C10[13]CH12Cl+ 1 180.0661 -4.89 181.0592 C11H12[37]Cl+ 1 181.0598 -3.16 189.0464 C12H10Cl+ 1 189.0466 -0.8 190.0497 C11[13]CH10Cl+ 1 190.0505 -3.88 191.0436 C12H10[37]Cl+ 1 191.0442 -3.12 191.0616 C12H12Cl+ 1 191.0622 -2.94 207.0576 C12H12ClO+ 1 207.0571 2.39 208.0605 C11[13]CH12ClO+ 1 208.061 -2.61 209.0544 C12H12[37]ClO+ 1 209.0547 -1.73 220.0893 C13H15ClN+ 1 220.0888 2.5 221.0925 C12[13]CH15ClN+ 1 221.0927 -0.77 222.086 C13H15[37]ClN+ 1 222.0864 -1.52 238.0999 C13H17ClNO+ 1 238.0993 2.29 239.1037 C12[13]CH17ClNO+ 1 239.1032 1.87 240.0969 C13H17[37]ClNO+ 1 240.0969 0.09 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 67.0535 83804 88 68.0565 5404 5 86.0959 69276 73 95.0486 6664 7 115.0539 9572 10 116.0618 6120 6 125.0155 945696 999 126.0186 53128 56 127.0125 242960 256 128.0153 7444 7 128.0617 19328 20 129.0693 12844 13 130.0773 9512 10 138.9939 6196 6 141.0099 18424 19 143.0071 5424 5 143.0853 8864 9 144.0928 18532 19 149.0147 9492 10 151.0305 44848 47 152.026 37320 39 153.0283 12832 13 153.0692 19356 20 154.0227 9104 9 154.0771 31960 33 156.0924 7976 8 157.0885 5424 5 163.0308 104552 110 164.0342 8948 9 165.0099 32928 34 165.0276 24688 26 165.0464 16024 16 167.0065 9976 10 167.0433 5132 5 179.0622 263524 278 180.0652 25852 27 181.0592 64700 68 189.0464 43380 45 190.0497 5080 5 191.0436 11348 11 191.0616 5320 5 207.0576 205440 217 208.0605 18848 19 209.0544 48520 51 220.0893 197824 208 221.0925 22752 24 222.086 51960 54 238.0999 128928 136 239.1037 13548 14 240.0969 35408 37 //