ACCESSION: MSBNK-Eawag-EQ331701
RECORD_TITLE: Maprotiline; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3317

CH$NAME: Maprotiline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₃N
CH$EXACT_MASS: 277.18305
CH$SMILES: CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24
CH$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: KEGG C07107
CH$LINK: PUBCHEM CID:4011
CH$LINK: INCHIKEY QSLMDECMDJKHMQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3871
CH$LINK: COMPTOX DTXSID7045029

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 278.1906
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-0090000000-1a2bf3822fc21e2f8460
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0539 C7H7+ 1 91.0542 -3.81
  117.0698 C9H9+ 1 117.0699 -0.91
  131.0853 C10H11+ 1 131.0855 -1.5
  143.0857 C11H11+ 1 143.0855 1.14
  169.1012 C13H13+ 1 169.1012 0.02
  191.085 C15H11+ 1 191.0855 -2.86
  219.1166 C17H15+ 1 219.1168 -0.81
  247.1486 C19H19+ 1 247.1481 2.04
  250.1591 C18H20N+ 1 250.159 0.34
  278.1904 C20H24N+ 1 278.1903 0.23
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0539 3346822 1
  117.0698 15228507 7
  131.0853 3396673 1
  143.0857 2718353 1
  169.1012 9772918 4
  191.085 5406295.5 2
  219.1166 7056803.5 3
  247.1486 10963770 5
  250.1591 101001504 50
  278.1904 1980300928 999
//