ACCESSION: MSBNK-Athens_Univ-AU158605
RECORD_TITLE: Ketamine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.519 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$FOCUSED_ION: BASE_PEAK 238.0989
MS$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$SPLASH: splash10-004i-0900000000-df449dac83ed6e699e6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.69
  116.0611 C9H8+ 1 116.0621 -8.34
  117.0641 C8[13]CH8+ 1 117.066 -15.74
  125.0144 C7H6Cl+ 1 125.0153 -6.74
  126.0176 C6[13]CH6Cl+ 1 126.0192 -12.6
  126.0455 C10H6+ 1 126.0464 -7.2
  127.0115 C7H6[37]Cl+ 1 127.0129 -10.76
  127.053 C10H7+ 1 127.0542 -9.35
  128.0612 C10H8+ 1 128.0621 -6.31
  129.0685 C10H9+ 1 129.0699 -10.29
  130.0753 C10H10+ 1 130.0777 -18.17
  138.9943 C7H4ClO+ 1 138.9945 -1.89
  141.0089 C7H6ClO+ 1 141.0102 -9.31
  141.0688 C11H9+ 1 141.0699 -7.53
  142.0753 C11H10+ 1 142.0777 -16.8
  143.0842 C11H11+ 1 143.0855 -9.29
  144.0558 C10H8O+ 2 144.057 -7.97
  145.0633 C10H9O+ 2 145.0648 -10.38
  149.0141 C9H6Cl+ 1 149.0153 -7.72
  151.0113 C9H6[37]Cl+ 1 151.0129 -10.54
  151.0296 C9H8Cl+ 1 151.0309 -8.5
  152.0248 C11H4O+ 2 152.0257 -5.42
  152.0607 C12H8+ 1 152.0621 -8.58
  153.0684 C12H9+ 1 153.0699 -9.51
  154.0755 C12H10+ 1 154.0777 -14.51
  155.0591 C9H12Cl+ 1 155.0622 -20.09
  155.0825 C12H11+ 1 155.0855 -19.66
  157.0873 C11H11N+ 1 157.0886 -8.37
  162.0216 C10H7Cl+ 1 162.0231 -8.94
  163.0295 C10H8Cl+ 1 163.0309 -8.32
  165.0088 C9H6ClO+ 1 165.0102 -8.08
  167.0058 C9H6[37]ClO+ 1 167.0078 -12.02
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  115.0537 95596 117
  116.0611 37976 46
  117.0641 4460 5
  125.0144 811844 999
  126.0176 46580 57
  126.0455 6272 7
  127.0115 211948 260
  127.053 19468 23
  128.0612 195676 240
  129.0685 104576 128
  130.0753 26748 32
  138.9943 4660 5
  141.0089 12288 15
  141.0688 21252 26
  142.0753 7544 9
  143.0842 4972 6
  144.0558 11272 13
  145.0633 16744 20
  149.0141 17172 21
  151.0113 4500 5
  151.0296 9680 11
  152.0248 11240 13
  152.0607 38584 47
  153.0684 58452 71
  154.0755 22528 27
  155.0591 31396 38
  155.0825 5128 6
  157.0873 5544 6
  162.0216 4844 5
  163.0295 13308 16
  165.0088 36524 44
  167.0058 11036 13
//