ACCESSION: MSBNK-Eawag-EA282612
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-004i-0900000000-702873d66ce0d419711d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.25
77.0385 C6H5+ 1 77.0386 -0.99
89.0385 C7H5+ 1 89.0386 -0.41
113.0153 C6H6Cl+ 1 113.0153 0.14
115.0542 C9H7+ 1 115.0542 0.03
116.062 C9H8+ 1 116.0621 -0.27
125.0153 C7H6Cl+ 1 125.0153 0.45
127.0541 C10H7+ 1 127.0542 -1.08
128.062 C10H8+ 1 128.0621 -0.09
129.0698 C10H9+ 1 129.0699 -0.52
130.0777 C10H10+ 1 130.0777 -0.4
138.9944 C7H4ClO+ 1 138.9945 -0.64
139.0054 C9HNO+ 1 139.0053 0.83
139.0307 C8H8Cl+ 1 139.0309 -1.61
141.0102 C7H6ClO+ 1 141.0102 -0.06
141.0701 C11H9+ 1 141.0699 1.3
142.0778 C11H10+ 1 142.0777 0.97
143.0607 C9H7N2+ 1 143.0604 2.2
143.0855 C11H11+ 1 143.0855 -0.47
144.0567 C10H8O+ 1 144.057 -1.64
144.0933 C11H12+ 1 144.0934 -0.43
145.0657 C7H12ClN+ 1 145.0653 2.63
149.0152 C9H6Cl+ 1 149.0153 -0.16
150.0233 C9H7Cl+ 1 150.0231 1.74
151.0309 C9H8Cl+ 1 151.0309 -0.1
152.0261 C8H7ClN+ 2 152.0262 -0.28
152.062 C12H8+ 1 152.0621 -0.21
153.0699 C12H9+ 1 153.0699 -0.17
154.0417 C8H9ClN+ 2 154.0418 -0.93
154.0776 C12H10+ 1 154.0777 -0.47
155.0604 C10H7N2+ 1 155.0604 -0.03
155.0854 C12H11+ 1 155.0855 -0.75
156.0933 C12H12+ 1 156.0934 -0.33
157.0885 C11H11N+ 1 157.0886 -0.39
163.0309 C10H8Cl+ 1 163.0309 -0.15
165.0102 C9H6ClO+ 1 165.0102 0.01
165.0466 C10H10Cl+ 1 165.0466 0.03
172.0884 C12H12O+ 2 172.0883 0.6
179.0622 C11H12Cl+ 1 179.0622 -0.25
184.1123 C13H14N+ 1 184.1121 1
189.0467 C12H10Cl+ 1 189.0466 0.61
207.0567 C12H12ClO+ 1 207.0571 -2.22
220.0889 C13H15ClN+ 1 220.0888 0.62
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
67.0542 83165.4 23
77.0385 7869.8 2
89.0385 17541.2 4
113.0153 10613.4 3
115.0542 79956.3 22
116.062 90076.6 25
125.0153 3530523 999
127.0541 10674.3 3
128.062 179775.1 50
129.0698 122642.1 34
130.0777 96817.6 27
138.9944 33643.7 9
139.0054 8432.1 2
139.0307 8351.2 2
141.0102 119245.2 33
141.0701 20605.8 5
142.0778 17243 4
143.0607 15412.6 4
143.0855 34712.1 9
144.0567 9170.1 2
144.0933 107149.8 30
145.0657 5271.8 1
149.0152 56354.9 15
150.0233 14967.5 4
151.0309 264128.3 74
152.0261 187301.9 52
152.062 20596.2 5
153.0699 120545.8 34
154.0417 17775.9 5
154.0776 181145.4 51
155.0604 82999.7 23
155.0854 14098.6 3
156.0933 57157.9 16
157.0885 36540.7 10
163.0309 350999.6 99
165.0102 176491 49
165.0466 75624.4 21
172.0884 15025.1 4
179.0622 94243 26
184.1123 10390.6 2
189.0467 34299 9
207.0567 14366.1 4
220.0889 33540.3 9
//
