ACCESSION: MSBNK-Athens_Univ-AU222103
RECORD_TITLE: Maprotiline; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 8.518 min
AC$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 278.1923
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$SPLASH: splash10-0gb9-0590000000-bfeab480527e9e5cb70a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0544 C9H7+ 1 115.0542 1.74
117.0702 C9H9+ 1 117.0699 2.94
118.0734 C8[13]CH9+ 1 118.0738 -3
128.0621 C10H8+ 1 128.0621 0.58
129.0699 C10H9+ 1 129.0699 0.41
131.0859 C10H11+ 1 131.0855 2.58
132.0893 C9[13]CH11+ 1 132.0894 -1.02
141.0702 C11H9+ 1 141.0699 2.36
142.0734 C10[13]CH9+ 1 142.0738 -2.44
143.0859 C11H11+ 1 143.0855 2.51
144.0894 C10[13]CH11+ 1 144.0894 -0.06
154.0782 C12H10+ 1 154.0777 3.09
155.0861 C12H11+ 1 155.0855 3.44
169.1017 C13H13+ 1 169.1012 3.34
170.1053 C12[13]CH13+ 1 170.1051 1.1
178.0785 C14H10+ 1 178.0777 4.44
179.0835 C13[13]CH10+ 1 179.0816 10.4
190.0778 C15H10+ 1 190.0777 0.27
191.0864 C15H11+ 1 191.0855 4.82
192.0898 C14[13]CH11+ 1 192.0894 1.67
193.1017 C15H13+ 1 193.1012 2.8
194.1056 C14[13]CH13+ 1 194.1051 2.54
203.0863 C16H11+ 1 203.0855 3.98
204.0941 C16H12+ 1 204.0934 3.55
205.1017 C16H13+ 1 205.1012 2.72
206.1061 C15[13]CH13+ 1 206.1051 5.14
217.1021 C17H13+ 1 217.1012 4.27
218.1089 C17H14+ 1 218.109 -0.26
219.1182 C17H15+ 1 219.1168 6.12
220.1213 C17H16+ 1 220.1247 -15.43
221.1241 C16[13]CH16+ 1 221.1286 -19.96
247.1487 C19H19+ 1 247.1481 2.13
250.1608 C18H20N+ 1 250.159 6.89
251.1637 C17[13]CH20N+ 1 251.1629 3.01
252.1676 C17[13]CH21N+ 1 252.1708 -12.59
278.1918 C20H24N+ 1 278.1903 5.32
279.1945 C19[13]CH24N+ 1 279.1942 1.01
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
115.0544 23556 38
117.0702 77512 126
118.0734 8220 13
128.0621 8392 13
129.0699 16648 27
131.0859 52448 85
132.0893 4632 7
141.0702 61780 101
142.0734 6924 11
143.0859 27104 44
144.0894 3092 5
154.0782 3896 6
155.0861 9988 16
169.1017 96352 157
170.1053 11316 18
178.0785 125860 205
179.0835 31120 50
190.0778 5060 8
191.0864 254640 416
192.0898 35904 58
193.1017 49044 80
194.1056 7076 11
203.0863 7000 11
204.0941 29932 48
205.1017 47152 77
206.1061 8620 14
217.1021 4472 7
218.1089 7796 12
219.1182 610472 999
220.1213 80736 132
221.1241 6268 10
247.1487 9248 15
250.1608 497012 813
251.1637 77360 126
252.1676 4840 7
278.1918 67440 110
279.1945 12424 20
//
