ACCESSION: MSBNK-Eawag-EA282607
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-004i-0900000000-441a423105753e2c8b9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.2
77.0386 C6H5+ 1 77.0386 0.82
89.0387 C7H5+ 1 89.0386 1.27
90.0463 C7H6+ 1 90.0464 -1.35
99 C5H4Cl+ 1 98.9996 3.9
105.0445 C6H5N2+ 1 105.0447 -2.33
113.0153 C6H6Cl+ 1 113.0153 0.58
115.0542 C9H7+ 1 115.0542 -0.23
116.062 C9H8+ 1 116.0621 -0.01
125.0153 C7H6Cl+ 1 125.0153 0.29
127.0542 C10H7+ 1 127.0542 -0.45
128.062 C10H8+ 1 128.0621 -0.01
129.0698 C10H9+ 1 129.0699 -0.52
130.0777 C10H10+ 1 130.0777 -0.09
137.0151 C8H6Cl+ 1 137.0153 -1.05
138.9946 C7H4ClO+ 1 138.9945 0.51
139.0054 C9HNO+ 1 139.0053 1.33
139.0304 C8H8Cl+ 1 139.0309 -3.48
141.0101 C7H6ClO+ 1 141.0102 -0.35
141.0699 C11H9+ 1 141.0699 0.24
142.078 C11H10+ 1 142.0777 1.96
143.0602 C9H7N2+ 1 143.0604 -1.01
143.0852 C11H11+ 1 143.0855 -2.14
144.0558 C8H6N3+ 1 144.0556 1.29
144.0936 C11H12+ 1 144.0934 2.07
149.0153 C9H6Cl+ 1 149.0153 0.37
151.0308 C9H8Cl+ 1 151.0309 -0.82
152.0262 C8H7ClN+ 2 152.0262 0.11
152.0618 C12H8+ 1 152.0621 -1.66
153.0697 C12H9+ 1 153.0699 -0.96
154.0777 C12H10+ 1 154.0777 0.18
155.0604 C10H7N2+ 1 155.0604 0.23
155.0862 C12H11+ 1 155.0855 4.15
156.0935 C12H12+ 1 156.0934 1.01
157.0886 C11H11N+ 1 157.0886 -0.2
162.0223 C10H7Cl+ 1 162.0231 -4.69
163.0309 C10H8Cl+ 1 163.0309 -0.15
165.0102 C9H6ClO+ 1 165.0102 0.13
165.0462 C10H10Cl+ 1 165.0466 -2.03
179.062 C11H12Cl+ 1 179.0622 -1.14
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
67.0542 102033.6 18
77.0386 49634.7 8
89.0387 70702.3 12
90.0463 12712.4 2
99 34877.1 6
105.0445 18715.9 3
113.0153 23942.2 4
115.0542 288002.1 51
116.062 429698.1 77
125.0153 5547615.6 999
127.0542 18998.2 3
128.062 436943.2 78
129.0698 381514.5 68
130.0777 201570.2 36
137.0151 31460.3 5
138.9946 50371 9
139.0054 44149.2 7
139.0304 19546.6 3
141.0101 171511.2 30
141.0699 55890.1 10
142.078 30722.8 5
143.0602 35869.6 6
143.0852 33161.7 5
144.0558 34545.1 6
144.0936 79163.2 14
149.0153 92331.2 16
151.0308 234383.4 42
152.0262 198024.8 35
152.0618 78349.8 14
153.0697 181213.3 32
154.0777 198918 35
155.0604 161847.4 29
155.0862 24106.9 4
156.0935 27358.2 4
157.0886 55871.7 10
162.0223 15844 2
163.0309 261594.5 47
165.0102 262937.5 47
165.0462 40521.3 7
179.062 13807.9 2
//
