ACCESSION: EA282606
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0543 1 C5H7+ 67.0542 1.39
  89.0388 1 C7H5+ 89.0386 2.73
  115.0543 1 C9H7+ 115.0542 0.29
  116.062 1 C9H8+ 116.0621 -0.27
  125.0153 1 C7H6Cl+ 125.0153 0.37
  127.054 1 C10H7+ 127.0542 -1.63
  128.062 1 C10H8+ 128.0621 -0.4
  129.0699 1 C10H9+ 129.0699 0.26
  130.0779 1 C10H10+ 130.0777 1.22
  137.0155 1 C8H6Cl+ 137.0153 1.87
  138.9946 1 C7H4ClO+ 138.9945 0.3
  141.0102 1 C7H6ClO+ 141.0102 0.01
  141.0703 1 C11H9+ 141.0699 3.14
  142.0775 1 C11H10+ 142.0777 -1.63
  143.0855 1 C11H11+ 143.0855 -0.47
  144.0562 1 C8H6N3+ 144.0556 3.65
  144.0934 1 C11H12+ 144.0934 0.68
  149.0152 1 C9H6Cl+ 149.0153 -0.7
  151.0309 1 C9H8Cl+ 151.0309 -0.16
  152.0262 1 C8H7ClN+ 152.0262 0.37
  152.0623 1 C12H8+ 152.0621 1.9
  153.07 1 C12H9+ 153.0699 0.81
  154.0778 1 C12H10+ 154.0777 0.44
  155.0602 1 C10H7N2+ 155.0604 -1.38
  156.0937 1 C12H12+ 156.0934 1.97
  157.0888 1 C11H11N+ 157.0886 1.01
  163.0309 1 C10H8Cl+ 163.0309 0.1
  165.0102 1 C9H6ClO+ 165.0102 -0.05
  165.0466 1 C10H10Cl+ 165.0466 0.03
  172.0874 1 C12H12O+ 172.0883 -4.74
  176.0381 1 C11H9Cl+ 176.0387 -3.35
  179.062 1 C11H12Cl+ 179.0622 -1.37
  189.0463 1 C12H10Cl+ 189.0466 -1.35
  192.0574 1 C11H11ClN+ 192.0575 -0.38
  207.0575 1 C12H12ClO+ 207.0571 1.69
  220.0893 1 C13H15ClN+ 220.0888 2.39
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  67.0543 145211 23
  89.0388 16710.5 2
  115.0543 125660.9 20
  116.062 172993.9 27
  125.0153 6181264.5 999
  127.054 26784.9 4
  128.062 303175.9 48
  129.0699 245956.1 39
  130.0779 176485.6 28
  137.0155 25356.8 4
  138.9946 48379.2 7
  141.0102 220887.3 35
  141.0703 17934 2
  142.0775 45353.4 7
  143.0855 67302.1 10
  144.0562 26774.9 4
  144.0934 168951.2 27
  149.0152 88426 14
  151.0309 471630.5 76
  152.0262 302661.4 48
  152.0623 48168.8 7
  153.07 181713.3 29
  154.0778 284591.5 45
  155.0602 141052.9 22
  156.0937 69617 11
  157.0888 65254.4 10
  163.0309 630945 101
  165.0102 323381 52
  165.0466 139692.5 22
  172.0874 29601.9 4
  176.0381 16972.7 2
  179.062 123337.2 19
  189.0463 64449.7 10
  192.0574 15214.6 2
  207.0575 31220.9 5
  220.0893 56749.8 9
