ACCESSION: MSBNK-Athens_Univ-AU158603
RECORD_TITLE: Ketamine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.504 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$FOCUSED_ION: BASE_PEAK 238.0995
MS$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$SPLASH: splash10-004i-0900000000-d38e74406b27ea8c1eb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.83
  116.0608 C9H8+ 1 116.0621 -10.92
  125.0146 C7H6Cl+ 1 125.0153 -5.13
  126.0179 C6[13]CH6Cl+ 1 126.0192 -9.99
  127.0116 C7H6[37]Cl+ 1 127.0129 -9.83
  128.0147 C8H2NO+ 1 128.0131 12.7
  128.0611 C10H8+ 1 128.0621 -7.64
  129.0687 C10H9+ 1 129.0699 -9.17
  130.0763 C10H10+ 1 130.0777 -10.67
  138.9933 C7H4ClO+ 1 138.9945 -8.52
  141.009 C7H6ClO+ 1 141.0102 -8.1
  142.0759 C11H10+ 1 142.0777 -13.02
  143.0059 C7H6[37]ClO+ 1 143.0078 -13.36
  143.0845 C11H11+ 1 143.0855 -7.11
  144.0923 C11H12+ 1 144.0934 -7.48
  145.0634 C10H9O+ 2 145.0648 -9.58
  149.0143 C9H6Cl+ 1 149.0153 -6.68
  151.0298 C9H8Cl+ 1 151.0309 -7.39
  152.0252 C8H7ClN+ 2 152.0262 -6.03
  152.0611 C12H8+ 1 152.0621 -6.38
  153.0269 C9H8[37]Cl+ 1 153.0285 -10.42
  153.0687 C12H9+ 1 153.0699 -7.85
  154.0222 C8H7[37]ClN+ 1 154.0238 -10.16
  154.0766 C12H10+ 1 154.0777 -7.26
  155.059 C9H12Cl+ 1 155.0622 -20.39
  155.0814 C11[13]CH10+ 1 155.0816 -1.17
  156.0922 C12H12+ 1 156.0934 -7.57
  157.0876 C11H11N+ 1 157.0886 -6.23
  163.0299 C10H8Cl+ 1 163.0309 -6.08
  164.0335 C9[13]CH8Cl+ 1 164.0348 -7.79
  165.0092 C9H6ClO+ 1 165.0102 -5.86
  165.0269 C10H8[37]Cl+ 1 165.0285 -9.58
  165.0454 C10H10Cl+ 1 165.0466 -7.26
  167.006 C9H6[37]ClO+ 1 167.0078 -10.59
  167.0424 C10H10[37]Cl+ 1 167.0442 -10.38
  172.087 C12H12O+ 2 172.0883 -7.32
  179.0613 C11H12Cl+ 1 179.0622 -4.84
  180.0642 C10[13]CH12Cl+ 1 180.0661 -10.69
  181.0583 C11H12[37]Cl+ 1 181.0598 -8.07
  189.0455 C12H10Cl+ 1 189.0466 -5.35
  191.0426 C12H10[37]Cl+ 1 191.0442 -8.05
  207.0563 C12H12ClO+ 1 207.0571 -4
  209.0537 C12H12[37]ClO+ 1 209.0547 -4.9
  220.088 C13H15ClN+ 1 220.0888 -3.59
  221.0912 C12[13]CH15ClN+ 1 221.0927 -6.52
  222.0852 C13H15[37]ClN+ 1 222.0864 -5.32
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  115.0536 21612 12
  116.0608 12172 6
  125.0146 1779480 999
  126.0179 99868 56
  127.0116 447508 251
  128.0147 17748 9
  128.0611 71648 40
  129.0687 46340 26
  130.0763 33040 18
  138.9933 13188 7
  141.009 43472 24
  142.0759 9316 5
  143.0059 13876 7
  143.0845 20428 11
  144.0923 48220 27
  145.0634 11336 6
  149.0143 24388 13
  151.0298 101096 56
  152.0252 64984 36
  152.0611 10720 6
  153.0269 31756 17
  153.0687 59428 33
  154.0222 18916 10
  154.0766 92648 52
  155.059 20212 11
  155.0814 12876 7
  156.0922 19912 11
  157.0876 16500 9
  163.0299 194876 109
  164.0335 21432 12
  165.0092 82040 46
  165.0269 49756 27
  165.0454 35512 19
  167.006 23576 13
  167.0424 13016 7
  172.087 9412 5
  179.0613 155152 87
  180.0642 18144 10
  181.0583 44600 25
  189.0455 41032 23
  191.0426 12276 6
  207.0563 36384 20
  209.0537 9644 5
  220.088 66360 37
  221.0912 9948 5
  222.0852 20764 11
//