ACCESSION: MSBNK-Athens_Univ-AU222109
RECORD_TITLE: Maprotiline; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.130 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$FOCUSED_ION: BASE_PEAK 278.1939
MS$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$SPLASH: splash10-0gb9-0590000000-1c999f145d4922ede871
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.055 C9H7+ 1 115.0542 7.07
  117.0708 C9H9+ 1 117.0699 7.7
  118.0739 C8[13]CH9+ 1 118.0738 1.09
  128.0628 C10H8+ 1 128.0621 5.71
  129.0703 C10H9+ 1 129.0699 3.08
  131.0863 C10H11+ 1 131.0855 5.98
  132.0897 C9[13]CH11+ 1 132.0894 2.2
  141.0707 C11H9+ 1 141.0699 6.06
  142.0739 C10[13]CH9+ 1 142.0738 1.13
  143.0863 C11H11+ 1 143.0855 5.07
  155.0862 C12H11+ 1 155.0855 4.27
  169.1022 C13H13+ 1 169.1012 5.83
  170.1054 C12[13]CH13+ 1 170.1051 1.91
  178.0788 C14H10+ 1 178.0777 6.05
  179.0843 C13[13]CH10+ 1 179.0816 15.19
  191.0868 C15H11+ 1 191.0855 6.54
  192.0902 C14[13]CH11+ 1 192.0894 4.01
  193.1022 C15H13+ 1 193.1012 5.25
  194.1056 C14[13]CH13+ 1 194.1051 2.48
  203.0864 C16H11+ 1 203.0855 4.11
  204.0945 C16H12+ 1 204.0934 5.46
  205.1021 C16H13+ 1 205.1012 4.53
  206.1062 C15[13]CH13+ 1 206.1051 5.57
  217.1026 C17H13+ 1 217.1012 6.34
  218.1099 C17H14+ 1 218.109 4.17
  219.1185 C17H15+ 1 219.1168 7.77
  220.1218 C17H16+ 1 220.1247 -12.78
  221.1249 C16[13]CH16+ 1 221.1286 -16.69
  247.1494 C19H19+ 1 247.1481 5.34
  250.1611 C18H20N+ 1 250.159 8.16
  251.1642 C17[13]CH20N+ 1 251.1629 5.11
  278.1924 C20H24N+ 1 278.1903 7.61
  279.1955 C19[13]CH24N+ 1 279.1942 4.64
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  115.055 68180 31
  117.0708 268096 125
  118.0739 23980 11
  128.0628 23620 11
  129.0703 50960 23
  131.0863 163776 76
  132.0897 13612 6
  141.0707 195080 91
  142.0739 18232 8
  143.0863 74124 34
  155.0862 28324 13
  169.1022 305684 143
  170.1054 34368 16
  178.0788 400800 187
  179.0843 86144 40
  191.0868 903284 422
  192.0902 105180 49
  193.1022 160664 75
  194.1056 22636 10
  203.0864 16352 7
  204.0945 86928 40
  205.1021 138160 64
  206.1062 23608 11
  217.1026 11988 5
  218.1099 19792 9
  219.1185 2134140 999
  220.1218 267876 125
  221.1249 17304 8
  247.1494 27384 12
  250.1611 1690636 791
  251.1642 225060 105
  278.1924 214732 100
  279.1955 39368 18
//