ACCESSION: MSBNK-Eawag-EA282603
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2826

CH$NAME: Ketamine
CH$NAME: 2-(2-chlorophenyl)-2-(methylamino)-1-cyclohexanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆ClNO
CH$EXACT_MASS: 237.0920
CH$SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
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$LINK: KEGG C07525
CH$LINK: PUBCHEM CID:3821
CH$LINK: INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3689
CH$LINK: COMPTOX DTXSID8023187

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 238.0997
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0993
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-0290000000-1707dec51cc3e89964c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.1
  125.0152 C7H6Cl+ 1 125.0153 -0.43
  152.026 C8H7ClN+ 2 152.0262 -0.81
  163.0309 C10H8Cl+ 1 163.0309 -0.21
  165.01 C9H6ClO+ 1 165.0102 -0.84
  179.0622 C11H12Cl+ 1 179.0622 -0.03
  189.0466 C12H10Cl+ 1 189.0466 0.4
  207.0572 C12H12ClO+ 1 207.0571 0.15
  220.0887 C13H15ClN+ 1 220.0888 -0.11
  238.0996 C13H17ClNO+ 1 238.0993 1.23
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  67.0542 97487.1 13
  125.0152 1280071.6 171
  152.026 181396.8 24
  163.0309 142730 19
  165.01 25453 3
  179.0622 1645366.4 220
  189.0466 138955.3 18
  207.0572 2936407 393
  220.0887 2236101.4 299
  238.0996 7451898.3 999
//