ACCESSION: MSBNK-Eawag-EA282605
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; CE: 60%; 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 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-0900000000-ca62e82b4a1dfb81b3b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.65
115.0541 C9H7+ 1 115.0542 -1.45
125.0153 C7H6Cl+ 1 125.0153 0.45
128.0622 C10H8+ 1 128.0621 1.08
129.07 C10H9+ 1 129.0699 1.03
130.0775 C10H10+ 1 130.0777 -1.55
138.9941 C7H4ClO+ 1 138.9945 -3.3
141.0102 C7H6ClO+ 1 141.0102 -0.06
142.0773 C11H10+ 1 142.0777 -2.48
143.0855 C11H11+ 1 143.0855 -0.05
144.0933 C11H12+ 1 144.0934 -0.43
149.0151 C9H6Cl+ 1 149.0153 -1.3
151.0309 C9H8Cl+ 1 151.0309 0.04
152.0261 C8H7ClN+ 2 152.0262 -0.35
153.0697 C12H9+ 1 153.0699 -1.09
154.0778 C12H10+ 1 154.0777 0.64
155.0602 C10H7N2+ 1 155.0604 -0.93
156.0936 C12H12+ 1 156.0934 1.65
157.0887 C11H11N+ 1 157.0886 0.7
163.0309 C10H8Cl+ 1 163.0309 0.28
165.0101 C9H6ClO+ 1 165.0102 -0.36
165.0465 C10H10Cl+ 1 165.0466 -0.27
172.0877 C12H12O+ 1 172.0883 -3.52
177.0469 C11H10Cl+ 1 177.0466 2.01
179.0622 C11H12Cl+ 1 179.0622 -0.08
185.1197 C13H15N+ 1 185.1199 -1.03
189.0466 C12H10Cl+ 1 189.0466 0.03
191.0629 C12H12Cl+ 1 191.0622 3.43
192.0577 C11H11ClN+ 1 192.0575 1.18
207.0571 C12H12ClO+ 1 207.0571 -0.33
220.0888 C13H15ClN+ 1 220.0888 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
//
