ACCESSION: MSBNK-Athens_Univ-AU222104
RECORD_TITLE: Maprotiline; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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 2221
CH$NAME: Maprotiline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H23N
CH$EXACT_MASS: 277.1830497
CH$SMILES: CNCCCC12CCC(c3c1cccc3)c4c2cccc4
CH$IUPAC: InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
CH$LINK: CAS
10262-69-8
CH$LINK: CHEBI
6690
CH$LINK: KEGG
C07107
CH$LINK: PUBCHEM
CID:4011
CH$LINK: INCHIKEY
QSLMDECMDJKHMQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3871
CH$LINK: COMPTOX
DTXSID7045029
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.550 min
AC$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 278.1922
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$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$SPLASH: splash10-0006-0930000000-406a233a8ad8a3b5d463
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0545 C9H7+ 1 115.0542 2.01
116.0595 C8[13]CH7+ 1 116.0581 11.9
117.0702 C9H9+ 1 117.0699 2.74
118.0734 C8[13]CH9+ 1 118.0738 -2.85
128.0621 C10H8+ 1 128.0621 0.68
129.0696 C10H9+ 1 129.0699 -2.19
131.0856 C10H11+ 1 131.0855 0.34
132.0891 C9[13]CH11+ 1 132.0894 -2.13
141.0702 C11H9+ 1 141.0699 2.33
142.0733 C10[13]CH9+ 1 142.0738 -3.09
143.0858 C11H11+ 1 143.0855 1.71
154.0776 C12H10+ 1 154.0777 -0.61
155.0852 C12H11+ 1 155.0855 -2.14
165.0705 C13H9+ 1 165.0699 3.48
169.1016 C13H13+ 1 169.1012 2.54
178.0784 C14H10+ 1 178.0777 4.15
179.0839 C13[13]CH10+ 1 179.0816 12.57
180.0887 C13[13]CH11+ 1 180.0894 -4.06
189.0707 C15H9+ 1 189.0699 4.39
190.0777 C15H10+ 1 190.0777 0.11
191.0864 C15H11+ 1 191.0855 4.64
192.0898 C14[13]CH11+ 1 192.0894 1.75
193.1016 C15H13+ 1 193.1012 2.41
194.1049 C14[13]CH13+ 1 194.1051 -1.07
202.0779 C16H10+ 1 202.0777 1.14
203.0861 C16H11+ 1 203.0855 2.7
204.094 C16H12+ 1 204.0934 3.21
205.1002 C16H13+ 1 205.1012 -4.57
206.1051 C15[13]CH13+ 1 206.1051 -0.01
217.1021 C17H13+ 1 217.1012 4.25
218.1093 C17H14+ 1 218.109 1.39
219.1179 C17H15+ 1 219.1168 5
220.1213 C17H16+ 1 220.1247 -15.44
221.124 C16[13]CH16+ 1 221.1286 -20.47
250.1601 C18H20N+ 1 250.159 4.12
251.1639 C17[13]CH20N+ 1 251.1629 3.97
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
115.0545 37932 66
116.0595 4976 8
117.0702 44756 78
118.0734 5352 9
128.0621 23048 40
129.0696 16340 28
131.0856 35604 62
132.0891 3616 6
141.0702 87896 154
142.0733 8788 15
143.0858 12276 21
154.0776 6420 11
155.0852 8468 14
165.0705 7380 12
169.1016 21944 38
178.0784 306336 538
179.0839 64352 113
180.0887 6020 10
189.0707 14784 25
190.0777 22696 39
191.0864 568628 999
192.0898 85076 149
193.1016 37988 66
194.1049 5120 8
202.0779 8692 15
203.0861 38400 67
204.094 122676 215
205.1002 47660 83
206.1051 8120 14
217.1021 13252 23
218.1093 15628 27
219.1179 243976 428
220.1213 41672 73
221.124 2876 5
250.1601 36580 64
251.1639 7836 13
//
