ACCESSION: MSBNK-Athens_Univ-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
//