ACCESSION: MSBNK-LCSB-LU067404
RECORD_TITLE: Imipramine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 674
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8055
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8052
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 280.1939
CH$SMILES: CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.455 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 281.2012
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25518159.5
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 2.99.2

PK$SPLASH: splash10-0a4r-9000000000-9101f8c0cb516ebb5fca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.51
  58.0651 C3H8N+ 1 58.0651 0.02
  71.0729 C4H9N+ 1 71.073 -0.22
  79.0542 C6H7+ 1 79.0542 -0.59
  84.0807 C5H10N+ 1 84.0808 -0.45
  86.0964 C5H12N+ 1 86.0964 -0.11
  91.0542 C7H7+ 1 91.0542 0.18
  105.0699 C8H9+ 1 105.0699 0.28
  158.0965 C11H12N+ 1 158.0964 0.21
  180.081 C13H10N+ 1 180.0808 1.12
  193.0887 C14H11N+ 1 193.0886 0.49
  195.1046 C14H13N+ 1 195.1043 1.71
  206.0962 C15H12N+ 1 206.0964 -1.3
  207.1042 C15H13N+ 1 207.1043 -0.16
  208.1121 C15H14N+ 1 208.1121 0.23
  220.112 C16H14N+ 1 220.1121 -0.44
  236.1434 C17H18N+ 1 236.1434 -0.08
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0495 67198.5 7
  58.0651 9239424 999
  71.0729 75268.1 8
  79.0542 14841.6 1
  84.0807 11790.5 1
  86.0964 8821044 953
  91.0542 35279.9 3
  105.0699 97669.2 10
  158.0965 18238.7 1
  180.081 10733.2 1
  193.0887 660962.9 71
  195.1046 11922.9 1
  206.0962 19710.5 2
  207.1042 9931 1
  208.1121 972025.2 105
  220.112 33305.3 3
  236.1434 32239.7 3
//