ACCESSION: MSBNK-Athens_Univ-AU154606
RECORD_TITLE: Norketamine; LC-ESI-QTOF; MS2; CE: RAMP 18.9-28.3 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 1546
CH$NAME: Norketamine
CH$NAME: 2-amino-2-(2-chlorophenyl)cyclohexan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14ClNO
CH$EXACT_MASS: 223.0763917
CH$SMILES: c1ccc(c(c1)C2(CCCCC2=O)N)Cl
CH$IUPAC: InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2
CH$LINK: CAS
35211-10-0
CH$LINK: PUBCHEM
CID:123767
CH$LINK: INCHIKEY
BEQZHFIKTBVCAU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
110322
CH$LINK: COMPTOX
DTXSID40891434
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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 18.9-28.3 eV
AC$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 4.873 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$FOCUSED_ION: BASE_PEAK 224.0865
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0837
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-0910000000-bf7767d5610fb89d1163
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0533 C5H7+ 1 67.0542 -13.08
95.0485 C6H7O+ 2 95.0491 -6.76
115.054 C9H7+ 1 115.0542 -1.83
116.0616 C9H8+ 1 116.0621 -3.65
125.0155 C7H6Cl+ 1 125.0153 1.98
126.0187 C6[13]CH6Cl+ 1 126.0192 -3.6
127.0123 C7H6[37]Cl+ 1 127.0129 -4.36
128.0154 C8H2NO+ 1 128.0131 17.89
128.0618 C10H8+ 1 128.0621 -2.18
129.0694 C10H9+ 1 129.0699 -3.88
130.0773 C10H10+ 1 130.0777 -3.09
138.0104 C7H5ClN+ 2 138.0105 -0.86
138.9942 C7H4ClO+ 1 138.9945 -2.06
140.9913 C7H4[37]ClO+ 1 140.9921 -5.81
141.0098 C7H6ClO+ 1 141.0102 -2.51
143.0073 C7H6[37]ClO+ 1 143.0078 -3.03
143.0726 C10H9N+ 1 143.073 -2.33
143.0846 C11H11+ 1 143.0855 -6.51
144.0929 C11H12+ 1 144.0934 -3.14
151.0306 C9H8Cl+ 1 151.0309 -2.08
152.0617 C12H8+ 1 152.0621 -2.18
153.0275 C9H8[37]Cl+ 1 153.0285 -6.51
153.0694 C12H9+ 1 153.0699 -3.3
154.0772 C12H10+ 1 154.0777 -3.19
163.0306 C10H8Cl+ 1 163.0309 -1.89
164.0345 C9[13]CH8Cl+ 1 164.0348 -2.03
165.0099 C9H6ClO+ 1 165.0102 -1.92
165.0275 C10H8[37]Cl+ 1 165.0285 -5.97
165.0461 C10H10Cl+ 1 165.0466 -2.64
167.0067 C9H6[37]ClO+ 1 167.0078 -6.57
167.0432 C10H10[37]Cl+ 1 167.0442 -5.79
172.0878 C12H12O+ 2 172.0883 -2.95
179.0621 C11H12Cl+ 1 179.0622 -0.6
180.0654 C10[13]CH12Cl+ 1 180.0661 -3.78
181.0592 C11H12[37]Cl+ 1 181.0598 -3.13
189.0465 C12H10Cl+ 1 189.0466 -0.43
191.0435 C12H10[37]Cl+ 1 191.0442 -3.2
206.0731 C12H13ClN+ 1 206.0731 0.03
207.0575 C12H12ClO+ 1 207.0571 1.7
208.062 C11[13]CH12ClO+ 1 208.061 4.74
209.0544 C12H12[37]ClO+ 1 209.0547 -1.41
224.0838 C12H15ClNO+ 1 224.0837 0.67
226.0809 C12H15[37]ClNO+ 1 226.0813 -1.76
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
67.0533 179716 89
95.0485 31772 15
115.054 23468 11
116.0616 20692 10
125.0155 1995024 999
126.0187 120884 60
127.0123 548008 274
128.0154 14532 7
128.0618 37620 18
129.0694 38812 19
130.0773 23960 11
138.0104 14520 7
138.9942 50940 25
140.9913 11696 5
141.0098 58464 29
143.0073 14664 7
143.0726 12372 6
143.0846 21468 10
144.0929 45004 22
151.0306 102084 51
152.0617 11012 5
153.0275 21044 10
153.0694 73660 36
154.0772 89704 44
163.0306 146660 73
164.0345 11448 5
165.0099 87620 43
165.0275 34772 17
165.0461 34712 17
167.0067 20128 10
167.0432 12304 6
172.0878 12880 6
179.0621 512600 256
180.0654 45312 22
181.0592 123296 61
189.0465 90180 45
191.0435 26188 13
206.0731 80076 40
207.0575 583808 292
208.062 51352 25
209.0544 134512 67
224.0838 39260 19
226.0809 11780 5
//
