ACCESSION: MSBNK-Athens_Univ-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
//