ACCESSION: MSBNK-Eawag-EA282611
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-004i-0900000000-8c263bb521fb6ebe6cac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.2
113.0152 C6H6Cl+ 1 113.0153 -0.21
115.0544 C9H7+ 1 115.0542 1.42
116.0621 C9H8+ 1 116.0621 0.42
125.0153 C7H6Cl+ 1 125.0153 0.69
128.0621 C10H8+ 1 128.0621 0.38
129.0698 C10H9+ 1 129.0699 -0.52
130.0777 C10H10+ 1 130.0777 0.22
138.9945 C7H4ClO+ 1 138.9945 -0.21
139.0316 C8H8Cl+ 1 139.0309 4.64
141.0102 C7H6ClO+ 1 141.0102 0.22
142.0775 C11H10+ 1 142.0777 -1.42
143.0855 C11H11+ 1 143.0855 -0.12
144.0934 C11H12+ 1 144.0934 0.27
149.0153 C9H6Cl+ 1 149.0153 0.37
151.031 C9H8Cl+ 1 151.0309 0.37
152.0261 C8H7ClN+ 2 152.0262 -0.28
153.0699 C12H9+ 1 153.0699 0.15
154.0419 C8H9ClN+ 2 154.0418 0.56
154.0777 C12H10+ 1 154.0777 -0.21
155.0604 C10H7N2+ 1 155.0604 -0.09
155.0853 C12H11+ 1 155.0855 -1.59
156.0934 C12H12+ 1 156.0934 0.63
157.0887 C11H11N+ 1 157.0886 0.63
163.0309 C10H8Cl+ 1 163.0309 0.28
165.0102 C9H6ClO+ 1 165.0102 0.19
165.0466 C10H10Cl+ 1 165.0466 0.4
172.0885 C12H12O+ 2 172.0883 1.12
177.0469 C11H10Cl+ 1 177.0466 2.01
179.0622 C11H12Cl+ 1 179.0622 0.09
184.1119 C13H14N+ 1 184.1121 -1.12
185.1199 C13H15N+ 1 185.1199 0.27
189.0466 C12H10Cl+ 1 189.0466 0.45
191.0622 C12H12Cl+ 1 191.0622 -0.18
192.0572 C11H11ClN+ 1 192.0575 -1.27
207.0573 C12H12ClO+ 1 207.0571 0.83
220.0887 C13H15ClN+ 1 220.0888 -0.06
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
67.0542 151106.6 41
113.0152 11321.8 3
115.0544 22340.3 6
116.0621 16638.9 4
125.0153 3666989.7 999
128.0621 68058.3 18
129.0698 50516.7 13
130.0777 36631.2 9
138.9945 37091.8 10
139.0316 7849.2 2
141.0102 118703 32
142.0775 14557.6 3
143.0855 55527.2 15
144.0934 106127.5 28
149.0153 58085.8 15
151.031 299886.8 81
152.0261 223664.2 60
153.0699 99091.2 26
154.0419 15825 4
154.0777 157721.8 42
155.0604 41028 11
155.0853 11239 3
156.0934 56194.9 15
157.0887 29253.7 7
163.0309 583352.2 158
165.0102 160047.7 43
165.0466 114486 31
172.0885 18899.7 5
177.0469 18132.1 4
179.0622 627366.8 170
184.1119 8414.6 2
185.1199 13346.8 3
189.0466 168603 45
191.0622 28677.8 7
192.0572 21108.3 5
207.0573 139786.2 38
220.0887 333210.4 90
//
