ACCESSION: MSBNK-Athens_Univ-AU158606
RECORD_TITLE: Ketamine; LC-ESI-QTOF; MS2; CE: RAMP 19.4-29.1 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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)c2ccccc2Cl
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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 19.4-29.1 eV
AC$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 4.823 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$FOCUSED_ION: BASE_PEAK 238.1003
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-004i-0930000000-8216e02922628a5070cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0535 C5H7+ 1 67.0542 -11.19
68.0565 C4[13]CH7+ 1 68.0581 -23.26
86.0959 C5H12N+ 1 86.0964 -5.66
95.0486 C6H7O+ 2 95.0491 -5.31
115.0539 C9H7+ 1 115.0542 -2.43
116.0618 C9H8+ 1 116.0621 -2.5
125.0155 C7H6Cl+ 1 125.0153 1.97
126.0186 C6[13]CH6Cl+ 1 126.0192 -4.79
127.0125 C7H6[37]Cl+ 1 127.0129 -2.64
128.0153 C8H2NO+ 1 128.0131 17.49
128.0617 C10H8+ 1 128.0621 -2.9
129.0693 C10H9+ 1 129.0699 -4.45
130.0773 C10H10+ 1 130.0777 -3.15
138.9939 C7H4ClO+ 1 138.9945 -4.75
141.0099 C7H6ClO+ 1 141.0102 -2.08
143.0071 C7H6[37]ClO+ 1 143.0078 -4.68
143.0853 C11H11+ 1 143.0855 -1.89
144.0928 C11H12+ 1 144.0934 -3.7
149.0147 C9H6Cl+ 1 149.0153 -3.49
151.0305 C9H8Cl+ 1 151.0309 -2.46
152.026 C8H7ClN+ 2 152.0262 -1.2
153.0283 C9H8[37]Cl+ 1 153.0285 -1.03
153.0692 C12H9+ 1 153.0699 -4.41
154.0227 C8H7[37]ClN+ 1 154.0238 -6.54
154.0771 C12H10+ 1 154.0777 -3.65
156.0924 C12H12+ 1 156.0934 -5.83
157.0885 C11H11N+ 1 157.0886 -0.77
163.0308 C10H8Cl+ 1 163.0309 -0.83
164.0342 C9[13]CH8Cl+ 1 164.0348 -3.44
165.0099 C9H6ClO+ 1 165.0102 -1.68
165.0276 C10H8[37]Cl+ 1 165.0285 -5.67
165.0464 C10H10Cl+ 1 165.0466 -1.24
167.0065 C9H6[37]ClO+ 1 167.0078 -7.66
167.0433 C10H10[37]Cl+ 1 167.0442 -5.13
179.0622 C11H12Cl+ 1 179.0622 -0.24
180.0652 C10[13]CH12Cl+ 1 180.0661 -4.89
181.0592 C11H12[37]Cl+ 1 181.0598 -3.16
189.0464 C12H10Cl+ 1 189.0466 -0.8
190.0497 C11[13]CH10Cl+ 1 190.0505 -3.88
191.0436 C12H10[37]Cl+ 1 191.0442 -3.12
191.0616 C12H12Cl+ 1 191.0622 -2.94
207.0576 C12H12ClO+ 1 207.0571 2.39
208.0605 C11[13]CH12ClO+ 1 208.061 -2.61
209.0544 C12H12[37]ClO+ 1 209.0547 -1.73
220.0893 C13H15ClN+ 1 220.0888 2.5
221.0925 C12[13]CH15ClN+ 1 221.0927 -0.77
222.086 C13H15[37]ClN+ 1 222.0864 -1.52
238.0999 C13H17ClNO+ 1 238.0993 2.29
239.1037 C12[13]CH17ClNO+ 1 239.1032 1.87
240.0969 C13H17[37]ClNO+ 1 240.0969 0.09
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
67.0535 83804 88
68.0565 5404 5
86.0959 69276 73
95.0486 6664 7
115.0539 9572 10
116.0618 6120 6
125.0155 945696 999
126.0186 53128 56
127.0125 242960 256
128.0153 7444 7
128.0617 19328 20
129.0693 12844 13
130.0773 9512 10
138.9939 6196 6
141.0099 18424 19
143.0071 5424 5
143.0853 8864 9
144.0928 18532 19
149.0147 9492 10
151.0305 44848 47
152.026 37320 39
153.0283 12832 13
153.0692 19356 20
154.0227 9104 9
154.0771 31960 33
156.0924 7976 8
157.0885 5424 5
163.0308 104552 110
164.0342 8948 9
165.0099 32928 34
165.0276 24688 26
165.0464 16024 16
167.0065 9976 10
167.0433 5132 5
179.0622 263524 278
180.0652 25852 27
181.0592 64700 68
189.0464 43380 45
190.0497 5080 5
191.0436 11348 11
191.0616 5320 5
207.0576 205440 217
208.0605 18848 19
209.0544 48520 51
220.0893 197824 208
221.0925 22752 24
222.086 51960 54
238.0999 128928 136
239.1037 13548 14
240.0969 35408 37
//