ACCESSION: MSBNK-Athens_Univ-AU150806
RECORD_TITLE: Imipramine; LC-ESI-QTOF; MS2; CE: RAMP 20.9-31.3 eV; R=35000; [M+H]+
DATE: 2016.02.29
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 1508

CH$NAME: Imipramine
CH$NAME: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₄N₂
CH$EXACT_MASS: 280.1939488
CH$SMILES: CN(C)CCCN1c2ccccc2CCc3c1cccc3
CH$IUPAC: InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
CH$LINK: CAS 50-49-7
CH$LINK: CHEBI 47499
CH$LINK: KEGG D08070
CH$LINK: PUBCHEM CID:3696
CH$LINK: INCHIKEY BCGWQEUPMDMJNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3568
CH$LINK: COMPTOX DTXSID1043881

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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 20.9-31.3 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.180 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 281.2021
MS$FOCUSED_ION: PRECURSOR_M/Z 281.2012
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$SPLASH: splash10-052r-9010000000-961429188e57c1480db8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0645 C3H8N+ 1 58.0651 -11.26
  59.0677 C2[13]CH8N+ 1 59.069 -22.95
  86.0966 C5H12N+ 1 86.0964 2.33
  87.0993 C4[13]CH12N+ 1 87.1003 -12.02
  193.0882 C14H11N+ 1 193.0886 -2.02
  208.1122 C15H14N+ 1 208.1121 0.54
  209.1151 C14[13]CH14N+ 1 209.116 -4
  236.143 C17H18N+ 1 236.1434 -1.79
  237.1466 C16[13]CH18N+ 1 237.1473 -2.68
  281.2012 C19H25N2+ 1 281.2012 0.05
  282.2051 C18[13]CH25N2+ 1 282.2051 -0.14
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0645 876256 763
  59.0677 25440 22
  86.0966 1146996 999
  87.0993 81272 70
  193.0882 37096 32
  208.1122 159776 139
  209.1151 28412 24
  236.143 59184 51
  237.1466 7480 6
  281.2012 89984 78
  282.2051 17836 15
//