ACCESSION: MSBNK-Athens_Univ-AU158604
RECORD_TITLE: Ketamine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1586
CH$NAME: Ketamine
CH$NAME: 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H16ClNO
CH$EXACT_MASS: 237.0920418
CH$SMILES: CNC1(CCCCC1=O)C1=CC=CC=C1Cl
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$LINK: CHEBI
6121
CH$LINK: KEGG
D08098
CH$LINK: PUBCHEM
CID:3821
CH$LINK: INCHIKEY
YQEZLKZALYSWHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3689
CH$LINK: COMPTOX
DTXSID8023187
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.537 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 238.0991
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0993
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0900000000-36551220740311c9d582
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.69
116.0607 C9H8+ 1 116.0621 -11.36
125.0144 C7H6Cl+ 1 125.0153 -6.85
126.0177 C6[13]CH6Cl+ 1 126.0192 -11.62
127.0114 C7H6[37]Cl+ 1 127.0129 -11.71
128.0145 C8H2NO+ 1 128.0131 10.74
128.0611 C10H8+ 1 128.0621 -7.21
129.0685 C10H9+ 1 129.0699 -10.79
130.0759 C10H10+ 1 130.0777 -13.57
138.9933 C7H4ClO+ 1 138.9945 -8.69
141.0088 C7H6ClO+ 1 141.0102 -9.39
141.0687 C11H9+ 1 141.0699 -8.55
142.0759 C11H10+ 1 142.0777 -12.95
143.0056 C7H6[37]ClO+ 1 143.0078 -15.02
143.0837 C11H11+ 1 143.0855 -13.05
144.0563 C10H8O+ 2 144.057 -4.97
144.0919 C11H12+ 1 144.0934 -9.76
145.0633 C10H9O+ 2 145.0648 -9.98
149.014 C9H6Cl+ 1 149.0153 -8.68
151.0296 C9H8Cl+ 1 151.0309 -8.83
152.025 C8H7ClN+ 2 152.0262 -7.77
152.0608 C12H8+ 1 152.0621 -8.14
153.0266 C9H8[37]Cl+ 1 153.0285 -12.13
153.0684 C12H9+ 1 153.0699 -9.38
154.0219 C8H7[37]ClN+ 1 154.0238 -12.34
154.0762 C12H10+ 1 154.0777 -9.98
155.0587 C9H12Cl+ 1 155.0622 -22.58
155.0812 C11[13]CH10+ 1 155.0816 -2.31
156.0915 C12H12+ 1 156.0934 -11.64
157.0874 C11H11N+ 1 157.0886 -7.49
163.0297 C10H8Cl+ 1 163.0309 -7.55
164.0338 C9[13]CH8Cl+ 1 164.0348 -5.95
165.0089 C9H6ClO+ 1 165.0102 -7.77
165.0268 C10H8[37]Cl+ 1 165.0285 -10.36
165.045 C10H10Cl+ 1 165.0466 -9.43
166.0127 C8[13]CH6ClO+ 1 166.0141 -8.03
167.0058 C9H6[37]ClO+ 1 167.0078 -11.58
179.0611 C11H12Cl+ 1 179.0622 -5.93
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
115.0536 58364 44
116.0607 33412 25
125.0144 1318856 999
126.0177 71844 54
127.0114 321668 243
128.0145 13240 10
128.0611 140360 106
129.0685 105284 79
130.0759 49776 37
138.9933 6848 5
141.0088 26924 20
141.0687 16608 12
142.0759 12068 9
143.0056 8932 6
143.0837 12732 9
144.0563 9756 7
144.0919 21284 16
145.0633 15980 12
149.014 18448 13
151.0296 51324 38
152.025 35844 27
152.0608 28928 21
153.0266 16384 12
153.0684 64700 49
154.0219 10796 8
154.0762 56396 42
155.0587 28328 21
155.0812 10652 8
156.0915 9392 7
157.0874 12228 9
163.0297 61376 46
164.0338 7116 5
165.0089 67092 50
165.0268 16640 12
165.045 11076 8
166.0127 6640 5
167.0058 19576 14
179.0611 9800 7
//
