ACCESSION: MSBNK-Eawag-EQ331702
RECORD_TITLE: Maprotiline; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0fb9-0190000000-cf4d09e63ae607c3f690
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.51
  105.0697 C8H9+ 1 105.0699 -1.78
  117.0698 C9H9+ 1 117.0699 -0.48
  119.0855 C9H11+ 1 119.0855 -0.22
  129.0698 C10H9+ 1 129.0699 -0.52
  131.0855 C10H11+ 1 131.0855 -0.13
  141.0697 C11H9+ 1 141.0699 -1.18
  143.0856 C11H11+ 1 143.0855 0.44
  155.0854 C12H11+ 1 155.0855 -0.56
  169.1012 C13H13+ 1 169.1012 -0.1
  178.0775 C14H10+ 1 178.0777 -1.3
  179.0853 C14H11+ 1 179.0855 -1.21
  191.085 C15H11+ 1 191.0855 -2.81
  193.1011 C15H13+ 1 193.1012 -0.61
  205.1012 C16H13+ 1 205.1012 0.16
  219.1169 C17H15+ 1 219.1168 0.33
  247.1483 C19H19+ 1 247.1481 0.78
  250.1591 C18H20N+ 1 250.159 0.1
  278.1903 C20H24N+ 1 278.1903 0.01
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0542 27330612 27
  105.0697 3726583.8 3
  117.0698 109895304 112
  119.0855 8634747 8
  129.0698 7547372 7
  131.0855 25827434 26
  141.0697 7237557.5 7
  143.0856 17884082 18
  155.0854 4491795 4
  169.1012 83147024 84
  178.0775 4628701 4
  179.0853 2010546.5 2
  191.085 13991961 14
  193.1011 3757611.8 3
  205.1012 5427687.5 5
  219.1169 72189296 73
  247.1483 39588576 40
  250.1591 581475968 593
  278.1903 978025600 999
//