ACCESSION: MSBNK-Eawag-EA282606
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; CE: 75%; 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 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-0900000000-6c243d7b1c2e8cf69efa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.39
89.0388 C7H5+ 1 89.0386 2.73
115.0543 C9H7+ 1 115.0542 0.29
116.062 C9H8+ 1 116.0621 -0.27
125.0153 C7H6Cl+ 1 125.0153 0.37
127.054 C10H7+ 1 127.0542 -1.63
128.062 C10H8+ 1 128.0621 -0.4
129.0699 C10H9+ 1 129.0699 0.26
130.0779 C10H10+ 1 130.0777 1.22
137.0155 C8H6Cl+ 1 137.0153 1.87
138.9946 C7H4ClO+ 1 138.9945 0.3
141.0102 C7H6ClO+ 1 141.0102 0.01
141.0703 C11H9+ 1 141.0699 3.14
142.0775 C11H10+ 1 142.0777 -1.63
143.0855 C11H11+ 1 143.0855 -0.47
144.0562 C8H6N3+ 1 144.0556 3.65
144.0934 C11H12+ 1 144.0934 0.68
149.0152 C9H6Cl+ 1 149.0153 -0.7
151.0309 C9H8Cl+ 1 151.0309 -0.16
152.0262 C8H7ClN+ 2 152.0262 0.37
152.0623 C12H8+ 1 152.0621 1.9
153.07 C12H9+ 1 153.0699 0.81
154.0778 C12H10+ 1 154.0777 0.44
155.0602 C10H7N2+ 1 155.0604 -1.38
156.0937 C12H12+ 1 156.0934 1.97
157.0888 C11H11N+ 1 157.0886 1.01
163.0309 C10H8Cl+ 1 163.0309 0.1
165.0102 C9H6ClO+ 1 165.0102 -0.05
165.0466 C10H10Cl+ 1 165.0466 0.03
172.0874 C12H12O+ 1 172.0883 -4.74
176.0381 C11H9Cl+ 1 176.0387 -3.35
179.062 C11H12Cl+ 1 179.0622 -1.37
189.0463 C12H10Cl+ 1 189.0466 -1.35
192.0574 C11H11ClN+ 1 192.0575 -0.38
207.0575 C12H12ClO+ 1 207.0571 1.69
220.0893 C13H15ClN+ 1 220.0888 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
//
