ACCESSION: MSBNK-Athens_Univ-AU222110
RECORD_TITLE: Maprotiline; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.044 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$FOCUSED_ION: BASE_PEAK 278.1936
MS$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$SPLASH: splash10-0006-0930000000-9a9d27b6f79667168f0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0551 C9H7+ 1 115.0542 7.78
  116.0599 C8[13]CH7+ 1 116.0581 15.05
  117.0708 C9H9+ 1 117.0699 7.46
  118.0741 C8[13]CH9+ 1 118.0738 2.92
  128.0627 C10H8+ 1 128.0621 4.99
  129.0703 C10H9+ 1 129.0699 3.53
  131.0864 C10H11+ 1 131.0855 6.71
  141.0708 C11H9+ 1 141.0699 6.36
  142.0739 C10[13]CH9+ 1 142.0738 1.09
  143.0862 C11H11+ 1 143.0855 4.96
  154.0783 C12H10+ 1 154.0777 3.78
  155.0856 C12H11+ 1 155.0855 0.57
  165.0707 C13H9+ 1 165.0699 5.28
  169.102 C13H13+ 1 169.1012 5.15
  178.0788 C14H10+ 1 178.0777 6.39
  179.0843 C14H11+ 1 179.0855 -6.74
  180.0889 C13[13]CH11+ 1 180.0894 -2.72
  189.0709 C15H9+ 1 189.0699 5.17
  190.0784 C15H10+ 1 190.0777 3.79
  191.0869 C15H11+ 1 191.0855 7.29
  192.0903 C14[13]CH11+ 1 192.0894 4.56
  193.1021 C15H13+ 1 193.1012 4.53
  194.1056 C14[13]CH13+ 1 194.1051 2.52
  202.079 C16H10+ 1 202.0777 6.62
  203.0867 C16H11+ 1 203.0855 5.77
  204.0947 C16H12+ 1 204.0934 6.72
  205.1012 C16H13+ 1 205.1012 0
  206.1058 C15[13]CH13+ 1 206.1051 3.69
  217.1025 C17H13+ 1 217.1012 5.96
  218.1099 C17H14+ 1 218.109 4.14
  219.1185 C17H15+ 1 219.1168 7.82
  220.1218 C16[13]CH15+ 1 220.1207 4.66
  250.161 C18H20N+ 1 250.159 8.07
  251.1638 C17[13]CH20N+ 1 251.1629 3.61
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  115.0551 112488 48
  116.0599 12536 5
  117.0708 162644 69
  118.0741 14764 6
  128.0627 65472 27
  129.0703 48896 20
  131.0864 114216 48
  141.0708 277544 118
  142.0739 27556 11
  143.0862 39132 16
  154.0783 21272 9
  155.0856 20212 8
  165.0707 23228 9
  169.102 68672 29
  178.0788 1080828 461
  179.0843 199804 85
  180.0889 15012 6
  189.0709 37136 15
  190.0784 65696 28
  191.0869 2340896 999
  192.0903 274856 117
  193.1021 120948 51
  194.1056 15748 6
  202.079 23636 10
  203.0867 120428 51
  204.0947 458484 195
  205.1012 152076 64
  206.1058 23096 9
  217.1025 38868 16
  218.1099 48100 20
  219.1185 972052 414
  220.1218 121904 52
  250.161 122072 52
  251.1638 19524 8
//