ACCESSION: MSBNK-Eawag-EA282610
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-004i-0940000000-054d77385726d4e35e20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.05
115.0538 C9H7+ 1 115.0542 -3.45
125.0153 C7H6Cl+ 1 125.0153 0.37
138.9948 C7H4ClO+ 1 138.9945 1.88
141.0101 C7H6ClO+ 1 141.0102 -0.21
144.0933 C11H12+ 1 144.0934 -0.36
149.0152 C9H6Cl+ 1 149.0153 -0.36
151.0308 C9H8Cl+ 1 151.0309 -0.56
152.0261 C8H7ClN+ 2 152.0262 -0.22
153.0698 C12H9+ 1 153.0699 -0.24
154.042 C8H9ClN+ 2 154.0418 1.41
154.0777 C12H10+ 1 154.0777 0.25
157.0886 C11H11N+ 1 157.0886 0.19
163.0309 C10H8Cl+ 1 163.0309 -0.09
165.0101 C9H6ClO+ 1 165.0102 -0.36
165.0465 C10H10Cl+ 1 165.0466 -0.45
177.0465 C11H10Cl+ 1 177.0466 -0.19
179.0623 C11H12Cl+ 1 179.0622 0.31
185.1193 C13H15N+ 1 185.1199 -3.03
189.0465 C12H10Cl+ 1 189.0466 -0.02
191.0622 C12H12Cl+ 1 191.0622 -0.08
192.0572 C11H11ClN+ 1 192.0575 -1.53
207.0572 C12H12ClO+ 1 207.0571 0.2
220.0887 C13H15ClN+ 1 220.0888 -0.06
238.0988 C13H17ClNO+ 1 238.0993 -2.05
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
67.0542 201041.3 82
115.0538 8713.2 3
125.0153 2438762.3 999
138.9948 23977.3 9
141.0101 76376.9 31
144.0933 23121.8 9
149.0152 20461.9 8
151.0308 111036.1 45
152.0261 201384.3 82
153.0698 37138.6 15
154.042 9418.9 3
154.0777 51315.4 21
157.0886 8852.1 3
163.0309 443649.1 181
165.0101 116163.8 47
165.0465 84913.6 34
177.0465 20673.7 8
179.0623 1759633.4 720
185.1193 21642.8 8
189.0465 313020.4 128
191.0622 28064.9 11
192.0572 9612.7 3
207.0572 1081608.3 443
220.0887 1276642.7 522
238.0988 339679 139
//