MassBank Record: AU222107

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Maprotiline; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU222107
RECORD_TITLE: Maprotiline; LC-ESI-QTOF; MS2; HILIC; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 17.1-25 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 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: splash10-004i-0090000000-4cf458dc65963801255f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 169.1015 C13H13+ 1 169.1012 1.97 219.1179 C17H15+ 1 219.1168 4.92 247.1496 C19H19+ 1 247.1481 6.14 250.1607 C18H20N+ 1 250.159 6.57 251.1636 C17[13]CH20N+ 1 251.1629 2.71 278.1936 C20H24N+ 1 278.1903 11.65 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 169.1015 15844 6 219.1179 13996 5 247.1496 23004 9 250.1607 218764 86 251.1636 35532 14 278.1936 2515320 999 //