ACCESSION: EA282605
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  67.0543 1 C5H7+ 67.0542 0.65
  115.0541 1 C9H7+ 115.0542 -1.45
  125.0153 1 C7H6Cl+ 125.0153 0.45
  128.0622 1 C10H8+ 128.0621 1.08
  129.07 1 C10H9+ 129.0699 1.03
  130.0775 1 C10H10+ 130.0777 -1.55
  138.9941 1 C7H4ClO+ 138.9945 -3.3
  141.0102 1 C7H6ClO+ 141.0102 -0.06
  142.0773 1 C11H10+ 142.0777 -2.48
  143.0855 1 C11H11+ 143.0855 -0.05
  144.0933 1 C11H12+ 144.0934 -0.43
  149.0151 1 C9H6Cl+ 149.0153 -1.3
  151.0309 1 C9H8Cl+ 151.0309 0.04
  152.0261 1 C8H7ClN+ 152.0262 -0.35
  153.0697 1 C12H9+ 153.0699 -1.09
  154.0778 1 C12H10+ 154.0777 0.64
  155.0602 1 C10H7N2+ 155.0604 -0.93
  156.0936 1 C12H12+ 156.0934 1.65
  157.0887 1 C11H11N+ 157.0886 0.7
  163.0309 1 C10H8Cl+ 163.0309 0.28
  165.0101 1 C9H6ClO+ 165.0102 -0.36
  165.0465 1 C10H10Cl+ 165.0466 -0.27
  172.0877 1 C12H12O+ 172.0883 -3.52
  177.0469 1 C11H10Cl+ 177.0466 2.01
  179.0622 1 C11H12Cl+ 179.0622 -0.08
  185.1197 1 C13H15N+ 185.1199 -1.03
  189.0466 1 C12H10Cl+ 189.0466 0.03
  191.0629 1 C12H12Cl+ 191.0622 3.43
  192.0577 1 C11H11ClN+ 192.0575 1.18
  207.0571 1 C12H12ClO+ 207.0571 -0.33
  220.0888 1 C13H15ClN+ 220.0888 0.35
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  67.0543 267148.8 47
  115.0541 36739.6 6
  125.0153 5668828.9 999
  128.0622 92184.7 16
  129.07 76033.5 13
  130.0775 67529.1 11
  138.9941 51902.4 9
  141.0102 219255.6 38
  142.0773 16432.8 2
  143.0855 69255.3 12
  144.0933 156670.6 27
  149.0151 118498.1 20
  151.0309 482289.1 84
  152.0261 326206.5 57
  153.0697 145316.1 25
  154.0778 250615 44
  155.0602 63673.8 11
  156.0936 101301.9 17
  157.0887 53988.6 9
  163.0309 1013998.6 178
  165.0101 271200 47
  165.0465 231968.8 40
  172.0877 35682.3 6
  177.0469 17553.4 3
  179.0622 1030532.2 181
  185.1197 25812.5 4
  189.0466 286957.9 50
  191.0629 46440.1 8
  192.0577 33285.6 5
  207.0571 221850.1 39
  220.0888 560666.7 98
