ACCESSION: MSBNK-Athens_Univ-AU222105
RECORD_TITLE: Maprotiline; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.525 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$SPLASH: splash10-002f-0920000000-d86cbfa85ef229dfed53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0547 C9H7+ 1 115.0542 3.77
  116.0593 C8[13]CH7+ 1 116.0581 10.27
  117.07 C9H9+ 1 117.0699 1.12
  118.0738 C8[13]CH9+ 1 118.0738 0.41
  128.0622 C10H8+ 1 128.0621 1.33
  129.0693 C10H9+ 1 129.0699 -4.46
  131.0859 C10H11+ 1 131.0855 2.93
  141.0703 C11H9+ 1 141.0699 3.13
  142.0736 C10[13]CH9+ 1 142.0738 -1.2
  152.0622 C12H8+ 1 152.0621 1.27
  153.0696 C12H9+ 1 153.0699 -2.05
  154.0775 C12H10+ 1 154.0777 -1.28
  155.0856 C12H11+ 1 155.0855 0.48
  165.0706 C13H9+ 1 165.0699 4.58
  166.074 C12[13]CH9+ 1 166.0738 1.15
  169.1017 C13H13+ 1 169.1012 3.25
  176.0629 C14H8+ 1 176.0621 4.71
  177.0702 C14H9+ 1 177.0699 1.89
  178.0786 C14H10+ 1 178.0777 4.9
  179.0837 C13[13]CH10+ 1 179.0816 11.55
  180.088 C13[13]CH11+ 1 180.0894 -8.18
  189.0706 C15H9+ 1 189.0699 3.82
  190.0781 C15H10+ 1 190.0777 2.25
  191.0865 C15H11+ 1 191.0855 5.01
  192.0899 C15H12+ 1 192.0934 -18.08
  193.1 C14[13]CH12+ 1 193.0973 13.97
  202.0785 C16H10+ 1 202.0777 3.98
  203.0865 C16H11+ 1 203.0855 4.81
  204.0939 C16H12+ 1 204.0934 2.65
  205.0989 C16H13+ 1 205.1012 -11.25
  206.1045 C15[13]CH13+ 1 206.1051 -2.79
  217.1021 C17H13+ 1 217.1012 4.24
  218.1092 C17H14+ 1 218.109 0.88
  219.1176 C17H15+ 1 219.1168 3.68
  220.1211 C16[13]CH15+ 1 220.1207 1.86
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  115.0547 43844 65
  116.0593 5416 8
  117.07 22500 33
  118.0738 3384 5
  128.0622 30728 45
  129.0693 14156 21
  131.0859 16072 24
  141.0703 72068 107
  142.0736 7080 10
  152.0622 8476 12
  153.0696 6000 8
  154.0775 8136 12
  155.0856 5112 7
  165.0706 28868 43
  166.074 3684 5
  169.1017 3860 5
  176.0629 4580 6
  177.0702 4292 6
  178.0786 394744 590
  179.0837 76272 114
  180.088 6536 9
  189.0706 59200 88
  190.0781 80852 120
  191.0865 668004 999
  192.0899 89060 133
  193.1 10456 15
  202.0785 30268 45
  203.0865 116632 174
  204.0939 162972 243
  205.0989 29112 43
  206.1045 3408 5
  217.1021 20092 30
  218.1092 14504 21
  219.1176 36120 54
  220.1211 6260 9
//