ACCESSION: MSBNK-Eawag-EA282613
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-004i-0900000000-e23ba411aa96df9b5d6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.35
77.0386 C6H5+ 1 77.0386 0.69
89.0386 C7H5+ 1 89.0386 0.38
90.0464 C7H6+ 1 90.0464 -0.35
98.9997 C5H4Cl+ 1 98.9996 0.66
105.0449 C6H5N2+ 1 105.0447 1.29
113.0152 C6H6Cl+ 1 113.0153 -0.04
115.0542 C9H7+ 1 115.0542 0.2
116.0621 C9H8+ 1 116.0621 0.24
125.0153 C7H6Cl+ 1 125.0153 0.69
127.0542 C10H7+ 1 127.0542 -0.05
128.0621 C10H8+ 1 128.0621 0.14
129.0699 C10H9+ 1 129.0699 0.34
130.0777 C10H10+ 1 130.0777 0.06
137.0152 C8H6Cl+ 1 137.0153 -0.76
138.9946 C7H4ClO+ 1 138.9945 0.3
139.0058 C9HNO+ 1 139.0053 3.99
139.0309 C8H8Cl+ 1 139.0309 0.04
141.0102 C7H6ClO+ 1 141.0102 -0.06
141.0699 C11H9+ 1 141.0699 0.24
142.0777 C11H10+ 1 142.0777 0.27
143.0605 C9H7N2+ 1 143.0604 0.74
143.0855 C11H11+ 1 143.0855 -0.4
144.0569 C10H8O+ 2 144.057 -0.32
144.0934 C11H12+ 1 144.0934 0.06
145.0647 C7H12ClN+ 2 145.0653 -3.78
149.0152 C9H6Cl+ 1 149.0153 -0.16
150.0231 C9H7Cl+ 1 150.0231 -0.06
151.0309 C9H8Cl+ 1 151.0309 -0.16
152.0261 C8H7ClN+ 2 152.0262 -0.15
152.0621 C12H8+ 1 152.0621 0.32
153.0699 C12H9+ 1 153.0699 0.22
154.0777 C12H10+ 1 154.0777 -0.01
155.0604 C10H7N2+ 1 155.0604 -0.09
155.0854 C12H11+ 1 155.0855 -1.01
156.0934 C12H12+ 1 156.0934 0.31
157.0886 C11H11N+ 1 157.0886 0.25
162.023 C10H7Cl+ 1 162.0231 -0.74
163.0309 C10H8Cl+ 1 163.0309 0.1
165.0102 C9H6ClO+ 1 165.0102 0.07
165.0466 C10H10Cl+ 1 165.0466 0.46
176.0389 C11H9Cl+ 1 176.0387 1.25
179.0627 C11H12Cl+ 1 179.0622 2.82
184.1119 C13H14N+ 1 184.1121 -1.17
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
67.0542 44530.4 14
77.0386 23699 7
89.0386 46813.4 15
90.0464 5409.6 1
98.9997 18787.5 6
105.0449 6520.6 2
113.0152 11961.6 3
115.0542 135474 43
116.0621 209810 67
125.0153 3083574.4 999
127.0542 11371.8 3
128.0621 247374.4 80
129.0699 203068.4 65
130.0777 114801.6 37
137.0152 12573.7 4
138.9946 19566 6
139.0058 15690.5 5
139.0309 11270.1 3
141.0102 87690.2 28
141.0699 28131.3 9
142.0777 16346.9 5
143.0605 14754.6 4
143.0855 13824.5 4
144.0569 17697 5
144.0934 35445.5 11
145.0647 7858.5 2
149.0152 47782.9 15
150.0231 15274.7 4
151.0309 112723.6 36
152.0261 95287.4 30
152.0621 43582 14
153.0699 98291 31
154.0777 110590.6 35
155.0604 93518.4 30
155.0854 5564 1
156.0934 15744.8 5
157.0886 25315.5 8
162.023 8799.2 2
163.0309 128074.1 41
165.0102 142117 46
165.0466 20187.5 6
176.0389 4981.5 1
179.0627 10018.2 3
184.1119 5097.6 1
//
