ACCESSION: MSBNK-Athens_Univ-AU222111
RECORD_TITLE: Maprotiline; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
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 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$LINK: PUBCHEM CID:4011
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.104 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 278.1938
MS$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$SPLASH: splash10-002f-0920000000-0f5b797bd979a87631ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.055 C9H7+ 1 115.0542 6.78
  116.06 C8[13]CH7+ 1 116.0581 16.45
  117.0706 C9H9+ 1 117.0699 6.03
  127.0545 C10H7+ 1 127.0542 2.21
  128.0626 C10H8+ 1 128.0621 4.12
  129.07 C10H9+ 1 129.0699 0.61
  131.0861 C10H11+ 1 131.0855 4.17
  141.0706 C11H9+ 1 141.0699 5.31
  142.0738 C10[13]CH9+ 1 142.0738 0.2
  152.0625 C12H8+ 1 152.0621 3.24
  153.0698 C12H9+ 1 153.0699 -0.66
  154.0778 C12H10+ 1 154.0777 0.4
  155.0855 C12H11+ 1 155.0855 -0.32
  165.0706 C13H9+ 1 165.0699 4.21
  166.0741 C12[13]CH9+ 1 166.0738 2.01
  176.0626 C14H8+ 1 176.0621 3.39
  177.0703 C14H9+ 1 177.0699 2.49
  178.0787 C14H10+ 1 178.0777 5.75
  179.0839 C13[13]CH10+ 1 179.0816 12.75
  189.0709 C15H9+ 1 189.0699 5.62
  190.0784 C15H10+ 1 190.0777 3.66
  191.0868 C15H11+ 1 191.0855 6.8
  192.0902 C15H12+ 1 192.0934 -16.59
  193.1003 C14[13]CH12+ 1 193.0973 15.82
  202.0789 C16H10+ 1 202.0777 5.9
  203.0867 C16H11+ 1 203.0855 5.58
  204.0943 C16H12+ 1 204.0934 4.74
  205.0992 C15[13]CH12+ 1 205.0973 9.48
  215.0863 C17H11+ 1 215.0855 3.45
  217.1023 C17H13+ 1 217.1012 5.1
  218.1094 C17H14+ 1 218.109 1.61
  219.1179 C17H15+ 1 219.1168 5
  220.1211 C16[13]CH15+ 1 220.1207 1.73
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  115.055 180640 72
  116.06 21176 8
  117.0706 96212 38
  127.0545 14084 5
  128.0626 121592 48
  129.07 43648 17
  131.0861 58176 23
  141.0706 275628 110
  142.0738 26764 10
  152.0625 26952 10
  153.0698 20980 8
  154.0778 29592 11
  155.0855 12888 5
  165.0706 114132 45
  166.0741 14772 5
  176.0626 15712 6
  177.0703 19024 7
  178.0787 1554964 623
  179.0839 303400 121
  189.0709 258820 103
  190.0784 353108 141
  191.0868 2492808 999
  192.0902 373840 149
  193.1003 38556 15
  202.0789 106332 42
  203.0867 516092 206
  204.0943 749600 300
  205.0992 109380 43
  215.0863 13152 5
  217.1023 67792 27
  218.1094 47528 19
  219.1179 143960 57
  220.1211 26400 10
//