ACCESSION: MSBNK-Athens_Univ-AU222102
RECORD_TITLE: Maprotiline; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.515 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$SPLASH: splash10-0fb9-0090000000-c3b045151955339e59cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0547 C9H7+ 1 115.0542 4.35
  117.0702 C9H9+ 1 117.0699 3.05
  129.07 C10H9+ 1 129.0699 1.15
  131.0858 C10H11+ 1 131.0855 2.46
  141.0704 C11H9+ 1 141.0699 3.55
  143.0859 C11H11+ 1 143.0855 2.67
  169.1019 C13H13+ 1 169.1012 4.13
  170.1055 C12[13]CH13+ 1 170.1051 2.45
  178.0782 C14H10+ 1 178.0777 2.69
  191.0863 C15H11+ 1 191.0855 4.12
  193.1019 C15H13+ 1 193.1012 3.53
  205.1021 C16H13+ 1 205.1012 4.34
  219.1181 C17H15+ 1 219.1168 5.85
  220.1216 C16[13]CH15+ 1 220.1207 3.95
  247.1494 C19H19+ 1 247.1481 4.98
  248.1524 C18[13]CH19+ 1 248.152 1.61
  250.161 C18H20N+ 1 250.159 7.73
  251.1641 C17[13]CH20N+ 1 251.1629 4.49
  252.1669 C17[13]CH21N+ 1 252.1708 -15.39
  278.1925 C20H24N+ 1 278.1903 7.78
  279.1956 C19[13]CH24N+ 1 279.1942 5.08
  280.1978 C18[13]C2H24N+ 1 280.1976 0.71
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  115.0547 8012 6
  117.0702 53060 46
  129.07 7572 6
  131.0858 26792 23
  141.0704 11516 10
  143.0859 16320 14
  169.1019 87856 76
  170.1055 10760 9
  178.0782 11324 9
  191.0863 23848 20
  193.1019 9560 8
  205.1021 11148 9
  219.1181 138068 120
  220.1216 23940 20
  247.1494 38732 33
  248.1524 7440 6
  250.161 877720 765
  251.1641 130460 113
  252.1669 8284 7
  278.1925 1145436 999
  279.1956 198388 173
  280.1978 14840 12
//